5-{3-heptadecyl-4-[(e)-(4-methoxyphenyl)diazenyl]-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}-2-phenoxybenzenesulfonic acid (C39H52N4O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=C(C=C2)OC)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C39H52N4O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-35-38(41-40-31-24-27-33(48-2)28-25-31)39(44)43(42-35)32-26-29-36(37(30-32)50(45,46)47)49-34-21-18-17-19-22-34/h17-19,21-22,24-30,38H,3-16,20,23H2,1-2H3,(H,45,46,47)

InChIKey

XXEMDMQAUGXMTQ-UHFFFAOYSA-N

Compound name

5-[3-heptadecyl-4-[(4-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic 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]+	705.368076	274.4
[M+Na]+	727.350018	274.4
[M-H]-	703.353524	283.4
[M+NH4]+	722.394623	271.3
[M+K]+	743.323958	267.7
[M+H-H2O]+	687.358060	260.2
[M+HCOO]-	749.359001	287.9
[M+CH3COO]-	763.374651	283.7
[M+Na-2H]-	725.335466	269.6
[M]+	704.36025142	285.9
[M]-	704.36134858	285.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.368076

274.4

[M+Na]+

727.350018

274.4

[M-H]-

703.353524

283.4

[M+NH4]+

722.394623

271.3

[M+K]+

743.323958

267.7

[M+H-H2O]+

687.358060

260.2

[M+HCOO]-

749.359001

287.9

[M+CH3COO]-

763.374651

283.7

[M+Na-2H]-

725.335466

269.6

[M]+

704.36025142

285.9

[M]-

704.36134858

285.9

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

5-{3-heptadecyl-4-[(e)-(4-methoxyphenyl)diazenyl]-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}-2-phenoxybenzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe