CID 3938092

2-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CSC1=CC=C(C=C1)CC(C(=O)O)N
InChI
InChI=1S/C10H13NO2S/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChIKey
CYPJHFKIGWANKM-UHFFFAOYSA-N
Compound name
2-amino-3-(4-methylsulfanylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

211.0667 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 145.6
[M+Na]+ 234.05592 155.3
[M+NH4]+ 229.10052 153.2
[M+K]+ 250.02986 148.8
[M-H]- 210.05942 147.0
[M+Na-2H]- 232.04137 150.0
[M]+ 211.06615 147.6
[M]- 211.06725 147.6
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