CID 12093847

4430-27-7

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

C1=CC=C(C=C1)C(CN)S(=O)(=O)O

InChI

InChI=1S/C8H11NO3S/c9-6-8(13(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H,10,11,12)

InChIKey

KSENLTLAWUTOSF-UHFFFAOYSA-N

Compound name

2-amino-1-phenylethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 201.04596 Da
Monoisotopic Mass: -2.6
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	140.6
[M+Na]+	224.03518	147.5
[M-H]-	200.03868	142.5
[M+NH4]+	219.07978	158.7
[M+K]+	240.00912	144.5
[M+H-H2O]+	184.04322	134.9
[M+HCOO]-	246.04416	157.4
[M+CH3COO]-	260.05981	179.4
[M+Na-2H]-	222.02063	144.5
[M]+	201.04541	140.3
[M]-	201.04651	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe