94135-83-8 (C27H33ClN4O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC(=O)C1=CC=CC=C1N=NC2C(=NN(C2=O)C3=C(C=CC(=C3)S(=O)(=O)O)Cl)C

InChI

InChI=1S/C27H33ClN4O6S/c1-3-4-5-6-7-8-9-12-17-38-27(34)21-13-10-11-14-23(21)29-30-25-19(2)31-32(26(25)33)24-18-20(39(35,36)37)15-16-22(24)28/h10-11,13-16,18,25H,3-9,12,17H2,1-2H3,(H,35,36,37)

InChIKey

UWDKFYCYPLPWCD-UHFFFAOYSA-N

Compound name

4-chloro-3-[4-[(2-decoxycarbonylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic 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]+	577.188176	238.6
[M+Na]+	599.170118	243.9
[M-H]-	575.173624	247.0
[M+NH4]+	594.214723	242.8
[M+K]+	615.144058	238.0
[M+H-H2O]+	559.178160	228.4
[M+HCOO]-	621.179101	249.9
[M+CH3COO]-	635.194751	257.1
[M+Na-2H]-	597.155566	235.3
[M]+	576.18035142	250.5
[M]-	576.18144858	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.188176

238.6

[M+Na]+

599.170118

243.9

[M-H]-

575.173624

247.0

[M+NH4]+

594.214723

242.8

[M+K]+

615.144058

238.0

[M+H-H2O]+

559.178160

228.4

[M+HCOO]-

621.179101

249.9

[M+CH3COO]-

635.194751

257.1

[M+Na-2H]-

597.155566

235.3

[M]+

576.18035142

250.5

[M]-

576.18144858

250.5

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

94135-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe