CID 55272339

2-amino-3-(3-sulfanylphenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1=CC(=CC(=C1)S)CC(C(=O)O)N
InChI
InChI=1S/C9H11NO2S/c10-8(9(11)12)5-6-2-1-3-7(13)4-6/h1-4,8,13H,5,10H2,(H,11,12)
InChIKey
HTIRACJYHNKUDG-UHFFFAOYSA-N
Compound name
2-amino-3-(3-sulfanylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

197.05106 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 141.2
[M+Na]+ 220.04028 147.8
[M-H]- 196.04378 143.2
[M+NH4]+ 215.08488 159.7
[M+K]+ 236.01422 144.8
[M+H-H2O]+ 180.04832 135.4
[M+HCOO]- 242.04926 157.7
[M+CH3COO]- 256.06491 182.8
[M+Na-2H]- 218.02573 142.0
[M]+ 197.05051 140.9
[M]- 197.05161 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe