PubChemLite - 25739-67-7 (C23H21N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)S(=O)(=O)NC4=CC=CC=C4

InChI

InChI=1S/C23H21N5O6S2/c1-15-8-9-18(14-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-10-12-20(13-11-19)36(32,33)34/h3-14,22,27H,1-2H3,(H,32,33,34)

InChIKey

DNNYNDQWWWDTPP-UHFFFAOYSA-N

Compound name

4-[3-methyl-4-[[4-methyl-3-(phenylsulfamoyl)phenyl]diazenyl]-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]+	528.10058	223.9
[M+Na]+	550.08252	231.3
[M-H]-	526.08602	235.6
[M+NH4]+	545.12712	228.4
[M+K]+	566.05646	225.0
[M+H-H2O]+	510.09056	214.2
[M+HCOO]-	572.09150	237.5
[M+CH3COO]-	586.10715	247.4
[M+Na-2H]-	548.06797	228.1
[M]+	527.09275	229.0
[M]-	527.09385	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.10058

223.9

[M+Na]+

550.08252

231.3

[M-H]-

526.08602

235.6

[M+NH4]+

545.12712

228.4

[M+K]+

566.05646

225.0

[M+H-H2O]+

510.09056

214.2

[M+HCOO]-

572.09150

237.5

[M+CH3COO]-

586.10715

247.4

[M+Na-2H]-

548.06797

228.1

[M]+

527.09275

229.0

[M]-

527.09385

229.0

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

25739-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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