PubChemLite - 4-[(5-amino-3-methyl-1-phenyl-1h-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid (C16H13Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1N=NC2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N)C3=CC=CC=C3

InChI

InChI=1S/C16H13Cl2N5O3S/c1-9-15(16(19)23(22-9)10-5-3-2-4-6-10)21-20-13-7-12(18)14(8-11(13)17)27(24,25)26/h2-8H,19H2,1H3,(H,24,25,26)

InChIKey

QHVBDWZOQBMLLW-UHFFFAOYSA-N

Compound name

4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-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]+	426.01891	197.9
[M+Na]+	448.00085	209.4
[M-H]-	424.00435	207.3
[M+NH4]+	443.04545	208.9
[M+K]+	463.97479	202.4
[M+H-H2O]+	408.00889	189.9
[M+HCOO]-	470.00983	209.4
[M+CH3COO]-	484.02548	228.3
[M+Na-2H]-	445.98630	198.8
[M]+	425.01108	204.9
[M]-	425.01218	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.01891

197.9

[M+Na]+

448.00085

209.4

[M-H]-

424.00435

207.3

[M+NH4]+

443.04545

208.9

[M+K]+

463.97479

202.4

[M+H-H2O]+

408.00889

189.9

[M+HCOO]-

470.00983

209.4

[M+CH3COO]-

484.02548

228.3

[M+Na-2H]-

445.98630

198.8

[M]+

425.01108

204.9

[M]-

425.01218

204.9

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

4-[(5-amino-3-methyl-1-phenyl-1h-pyrazol-4-yl)azo]-2,5-dichlorobenzenesulphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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