93893-60-8 (C17H16N6O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)[N+](=O)[O-])O)N=NC2C(=NN(C2=O)C3=CC(=CC=C3)S(=O)(=O)N)C

InChI

InChI=1S/C17H16N6O6S/c1-9-6-13(16(24)14(7-9)23(26)27)19-20-15-10(2)21-22(17(15)25)11-4-3-5-12(8-11)30(18,28)29/h3-8,15,24H,1-2H3,(H2,18,28,29)

InChIKey

KWQRKHQALGGEBF-UHFFFAOYSA-N

Compound name

3-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide

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]+	433.092476	196.0
[M+Na]+	455.074418	202.6
[M-H]-	431.077924	205.5
[M+NH4]+	450.119023	203.5
[M+K]+	471.048358	194.2
[M+H-H2O]+	415.082460	190.7
[M+HCOO]-	477.083401	216.2
[M+CH3COO]-	491.099051	227.8
[M+Na-2H]-	453.059866	201.1
[M]+	432.08465142	197.0
[M]-	432.08574858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.092476

196.0

[M+Na]+

455.074418

202.6

[M-H]-

431.077924

205.5

[M+NH4]+

450.119023

203.5

[M+K]+

471.048358

194.2

[M+H-H2O]+

415.082460

190.7

[M+HCOO]-

477.083401

216.2

[M+CH3COO]-

491.099051

227.8

[M+Na-2H]-

453.059866

201.1

[M]+

432.08465142

197.0

[M]-

432.08574858

197.0

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

93893-60-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe