PubChemLite - 71873-42-2 (C30H25Cl2N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl)C

InChI

InChI=1S/C30H25Cl2N5O6S2/c1-19-8-14-24(15-9-19)44(39,40)36(18-21-6-4-3-5-7-21)23-12-10-22(11-13-23)33-34-29-20(2)35-37(30(29)38)27-16-26(32)28(17-25(27)31)45(41,42)43/h3-17,29H,18H2,1-2H3,(H,41,42,43)

InChIKey

NEIUQZRUOIQCSZ-UHFFFAOYSA-N

Compound name

4-[4-[[4-[benzyl-(4-methylphenyl)sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2,5-dichlorobenzenesulfonic 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]+	686.06958	257.2
[M+Na]+	708.05152	264.4
[M-H]-	684.05502	272.5
[M+NH4]+	703.09612	257.6
[M+K]+	724.02546	258.6
[M+H-H2O]+	668.05956	247.2
[M+HCOO]-	730.06050	261.0
[M+CH3COO]-	744.07615	273.7
[M+Na-2H]-	706.03697	258.7
[M]+	685.06175	267.8
[M]-	685.06285	267.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.06958

257.2

[M+Na]+

708.05152

264.4

[M-H]-

684.05502

272.5

[M+NH4]+

703.09612

257.6

[M+K]+

724.02546

258.6

[M+H-H2O]+

668.05956

247.2

[M+HCOO]-

730.06050

261.0

[M+CH3COO]-

744.07615

273.7

[M+Na-2H]-

706.03697

258.7

[M]+

685.06175

267.8

[M]-

685.06285

267.8

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

71873-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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