CID 1123

Taurine

Structural Information

Molecular Formula

SMILES

C(CS(=O)(=O)O)N

InChI

InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

InChIKey

XOAAWQZATWQOTB-UHFFFAOYSA-N

Compound name

2-aminoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 12772
References: 116536
Patents: 125.01466 Da
Monoisotopic Mass: -4.1
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]+	126.02194	120.6
[M+Na]+	148.00388	128.8
[M-H]-	124.00738	119.6
[M+NH4]+	143.04848	142.0
[M+K]+	163.97782	127.3
[M+H-H2O]+	108.01192	116.4
[M+HCOO]-	170.01286	138.4
[M+CH3COO]-	184.02851	165.0
[M+Na-2H]-	145.98933	125.5
[M]+	125.01411	121.0
[M]-	125.01521	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe