PubChemLite - 4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4h-pyrazol-4-yl]diazenyl]benzenesulfonic acid (C17H15ClN4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Cl)N=NC2C(=NN(C2=O)C3=CC(=CC=C3)S(=O)(=O)O)C)S(=O)(=O)O

InChI

InChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)

InChIKey

FLNFGIKCCOPBMZ-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]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]+	487.01436	209.5
[M+Na]+	508.99630	219.3
[M-H]-	484.99980	218.1
[M+NH4]+	504.04090	217.0
[M+K]+	524.97024	213.3
[M+H-H2O]+	469.00434	202.8
[M+HCOO]-	531.00528	217.0
[M+CH3COO]-	545.02093	233.6
[M+Na-2H]-	506.98175	211.7
[M]+	486.00653	217.9
[M]-	486.00763	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.01436

209.5

[M+Na]+

508.99630

219.3

[M-H]-

484.99980

218.1

[M+NH4]+

504.04090

217.0

[M+K]+

524.97024

213.3

[M+H-H2O]+

469.00434

202.8

[M+HCOO]-

531.00528

217.0

[M+CH3COO]-

545.02093

233.6

[M+Na-2H]-

506.98175

211.7

[M]+

486.00653

217.9

[M]-

486.00763

217.9

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

4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4h-pyrazol-4-yl]diazenyl]benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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