CID 90000

23117-23-9

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

C1=CC=C(C=C1)CNC2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C13H13NO3S/c15-18(16,17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,15,16,17)

InChIKey

LJPQSZVZLDUAQO-UHFFFAOYSA-N

Compound name

4-(benzylamino)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 105
Patents: 263.0616 Da
Monoisotopic Mass: 1.9
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]+	264.068876	156.0
[M+Na]+	286.050818	163.6
[M-H]-	262.054324	161.7
[M+NH4]+	281.095423	171.9
[M+K]+	302.024758	158.7
[M+H-H2O]+	246.058860	149.1
[M+HCOO]-	308.059801	174.6
[M+CH3COO]-	322.075451	191.3
[M+Na-2H]-	284.036266	161.9
[M]+	263.06105142	157.1
[M]-	263.06214858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe