CID 3019589

84029-45-8

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₆S

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O6S/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22/h2-8H,1H3,(H,15,17)(H,20,21,22)

InChIKey

RLVVHEISMLHVND-UHFFFAOYSA-N

Compound name

4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 336.0416 Da
Monoisotopic Mass: 1.7
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]+	337.048876	169.7
[M+Na]+	359.030818	175.4
[M-H]-	335.034324	175.4
[M+NH4]+	354.075423	181.2
[M+K]+	375.004758	167.5
[M+H-H2O]+	319.038860	166.5
[M+HCOO]-	381.039801	187.8
[M+CH3COO]-	395.055451	199.0
[M+Na-2H]-	357.016266	175.5
[M]+	336.04105142	169.7
[M]-	336.04214858	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe