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

4
Patents

219.01208 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.019356 145.7
[M+Na]+ 242.001298 154.3
[M-H]- 218.004804 148.3
[M+NH4]+ 237.045903 166.3
[M+K]+ 257.975238 150.0
[M+H-H2O]+ 202.009340 141.7
[M+HCOO]- 264.010281 158.7
[M+CH3COO]- 278.025931 184.8
[M+Na-2H]- 239.986746 143.7
[M]+ 219.01153142 148.0
[M]- 219.01262858 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