CID 117366822

2-amino-3-[2-chloro-5-(methylsulfanyl)phenyl]propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H12ClNO2S
SMILES
CSC1=CC(=C(C=C1)Cl)CC(C(=O)O)N
InChI
InChI=1S/C10H12ClNO2S/c1-15-7-2-3-8(11)6(4-7)5-9(12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKey
GJTLHEQRCWGLJX-UHFFFAOYSA-N
Compound name
2-amino-3-(2-chloro-5-methylsulfanylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.02773 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03501 150.1
[M+Na]+ 268.01695 157.7
[M-H]- 244.02045 152.2
[M+NH4]+ 263.06155 167.8
[M+K]+ 283.99089 152.8
[M+H-H2O]+ 228.02499 145.4
[M+HCOO]- 290.02593 161.8
[M+CH3COO]- 304.04158 190.8
[M+Na-2H]- 266.00240 149.5
[M]+ 245.02718 152.5
[M]- 245.02828 152.5
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

No patent data available for this compound.