CID 117940

27152-80-3

Structural Information

Molecular Formula

C₁₃H₁₂N₄O₅S

SMILES

C1=CC(=CC=C1NCS(=O)(=O)O)N=NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H12N4O5S/c18-17(19)13-7-5-12(6-8-13)16-15-11-3-1-10(2-4-11)14-9-23(20,21)22/h1-8,14H,9H2,(H,20,21,22)

InChIKey

CFOZQMMNOVMXJK-UHFFFAOYSA-N

Compound name

[4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 336.05283 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

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]+	337.060106	168.0
[M+Na]+	359.042048	172.8
[M-H]-	335.045554	175.8
[M+NH4]+	354.086653	179.9
[M+K]+	375.015988	165.3
[M+H-H2O]+	319.050090	163.2
[M+HCOO]-	381.051031	191.9
[M+CH3COO]-	395.066681	207.0
[M+Na-2H]-	357.027496	177.8
[M]+	336.05228142	168.4
[M]-	336.05337858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe