PubChemLite - Benzenesulfonic acid, 4-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1h-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl- (C36H52ClN3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(CC)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)C)C)S(=O)(=O)O

InChI

InChI=1S/C36H52ClN3O6S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-28-24-29(20-21-32(28)47(43,44)45)46-31(6-2)36(42)38-33-25-34(41)40(39-33)35-27(4)22-26(3)23-30(35)37/h20-24,31H,5-19,25H2,1-4H3,(H,38,39,42)(H,43,44,45)

InChIKey

NTLDJLGEIMFHKZ-UHFFFAOYSA-N

Compound name

4-[1-[[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	690.33382	269.2
[M+Na]+	712.31576	270.5
[M-H]-	688.31926	273.7
[M+NH4]+	707.36036	268.0
[M+K]+	728.28970	263.1
[M+H-H2O]+	672.32380	259.1
[M+HCOO]-	734.32474	272.4
[M+CH3COO]-	748.34039	275.4
[M+Na-2H]-	710.30121	259.4
[M]+	689.32599	281.8
[M]-	689.32709	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.33382

269.2

[M+Na]+

712.31576

270.5

[M-H]-

688.31926

273.7

[M+NH4]+

707.36036

268.0

[M+K]+

728.28970

263.1

[M+H-H2O]+

672.32380

259.1

[M+HCOO]-

734.32474

272.4

[M+CH3COO]-

748.34039

275.4

[M+Na-2H]-

710.30121

259.4

[M]+

689.32599

281.8

[M]-

689.32709

281.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzenesulfonic acid, 4-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1h-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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