Einecs 299-883-5 (C17H15N5O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H15N5O7S/c1-9-7-13(16(23)14(8-9)22(25)26)18-19-15-10(2)20-21(17(15)24)11-3-5-12(6-4-11)30(27,28)29/h3-8,15,23H,1-2H3,(H,27,28,29)

InChIKey

UIJUXOCLYPFXDN-UHFFFAOYSA-N

Compound name

4-[4-[(2-hydroxy-5-methyl-3-nitrophenyl)diazenyl]-3-methyl-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]+	434.076476	195.5
[M+Na]+	456.058418	202.3
[M-H]-	432.061924	204.3
[M+NH4]+	451.103023	202.7
[M+K]+	472.032358	194.1
[M+H-H2O]+	416.066460	190.6
[M+HCOO]-	478.067401	214.1
[M+CH3COO]-	492.083051	223.2
[M+Na-2H]-	454.043866	200.6
[M]+	433.06865142	197.8
[M]-	433.06974858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.076476

195.5

[M+Na]+

456.058418

202.3

[M-H]-

432.061924

204.3

[M+NH4]+

451.103023

202.7

[M+K]+

472.032358

194.1

[M+H-H2O]+

416.066460

190.6

[M+HCOO]-

478.067401

214.1

[M+CH3COO]-

492.083051

223.2

[M+Na-2H]-

454.043866

200.6

[M]+

433.06865142

197.8

[M]-

433.06974858

197.8

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

Einecs 299-883-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe