CID 446854

N-phenyltaurine

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

C1=CC=C(C=C1)NCCS(=O)(=O)O

InChI

InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)

InChIKey

IAVHKMVGTPXJIC-UHFFFAOYSA-N

Compound name

2-anilinoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 254
Patents: 201.04596 Da
Monoisotopic Mass: 0.9
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]+	202.05324	141.2
[M+Na]+	224.03518	151.2
[M+NH4]+	219.07978	148.5
[M+K]+	240.00912	144.6
[M-H]-	200.03868	141.8
[M+Na-2H]-	222.02063	146.7
[M]+	201.04541	143.0
[M]-	201.04651	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe