CID 66672

91-31-6

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃S

SMILES

CC1=CC=C(C=C1)NC2=C(C=C(C=C2)N)S(=O)(=O)O

InChI

InChI=1S/C13H14N2O3S/c1-9-2-5-11(6-3-9)15-12-7-4-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)

InChIKey

SFRJKPJFXZQVIA-UHFFFAOYSA-N

Compound name

5-amino-2-(4-methylanilino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 17
Patents: 278.0725 Da
Monoisotopic Mass: 2.4
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]+	279.07978	160.8
[M+Na]+	301.06172	172.2
[M+NH4]+	296.10632	167.8
[M+K]+	317.03566	165.2
[M-H]-	277.06522	164.3
[M+Na-2H]-	299.04717	168.0
[M]+	278.07195	163.7
[M]-	278.07305	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe