PubChemLite - 71701-14-9 (C17H16ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC(=CC=C2)Cl)N=NC3=C(C=CC(=C3)S(=O)(=O)NC)O

InChI

InChI=1S/C17H16ClN5O4S/c1-10-16(17(25)23(22-10)12-5-3-4-11(18)8-12)21-20-14-9-13(6-7-15(14)24)28(26,27)19-2/h3-9,19,22,24H,1-2H3

InChIKey

MEEUAWJZPIBJGC-UHFFFAOYSA-N

Compound name

3-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide

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]+	422.06844	197.1
[M+Na]+	444.05038	207.5
[M-H]-	420.05388	206.2
[M+NH4]+	439.09498	207.2
[M+K]+	460.02432	200.7
[M+H-H2O]+	404.05842	188.6
[M+HCOO]-	466.05936	213.0
[M+CH3COO]-	480.07501	227.4
[M+Na-2H]-	442.03583	199.5
[M]+	421.06061	203.2
[M]-	421.06171	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.06844

197.1

[M+Na]+

444.05038

207.5

[M-H]-

420.05388

206.2

[M+NH4]+

439.09498

207.2

[M+K]+

460.02432

200.7

[M+H-H2O]+

404.05842

188.6

[M+HCOO]-

466.05936

213.0

[M+CH3COO]-

480.07501

227.4

[M+Na-2H]-

442.03583

199.5

[M]+

421.06061

203.2

[M]-

421.06171

203.2

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

71701-14-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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