CID 137935698

2-amino-3-(5-chloro-2-methylthiophen-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C8H10ClNO2S
SMILES
CC1=C(C=C(S1)Cl)CC(C(=O)O)N
InChI
InChI=1S/C8H10ClNO2S/c1-4-5(3-7(9)13-4)2-6(10)8(11)12/h3,6H,2,10H2,1H3,(H,11,12)
InChIKey
CBLDFWZYCNVBNG-UHFFFAOYSA-N
Compound name
2-amino-3-(5-chloro-2-methylthiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

219.01208 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.01936 145.7
[M+Na]+ 242.00130 154.3
[M-H]- 218.00480 148.3
[M+NH4]+ 237.04590 166.3
[M+K]+ 257.97524 150.0
[M+H-H2O]+ 202.00934 141.7
[M+HCOO]- 264.01028 158.7
[M+CH3COO]- 278.02593 184.8
[M+Na-2H]- 239.98675 143.7
[M]+ 219.01153 148.0
[M]- 219.01263 148.0
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