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

92
Patents

197.05106 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 141.2
[M+Na]+ 220.040278 147.8
[M-H]- 196.043784 143.2
[M+NH4]+ 215.084883 159.7
[M+K]+ 236.014218 144.8
[M+H-H2O]+ 180.048320 135.4
[M+HCOO]- 242.049261 157.7
[M+CH3COO]- 256.064911 182.8
[M+Na-2H]- 218.025726 142.0
[M]+ 197.05051142 140.9
[M]- 197.05160858 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