CID 227176

3-(2-amino-1,3-thiazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
C1=C(N=C(S1)N)CCC(=O)O
InChI
InChI=1S/C6H8N2O2S/c7-6-8-4(3-11-6)1-2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)
InChIKey
VJYCHPGHOKIDDH-UHFFFAOYSA-N
Compound name
3-(2-amino-1,3-thiazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

172.03065 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.037926 134.0
[M+Na]+ 195.019868 142.4
[M-H]- 171.023374 135.1
[M+NH4]+ 190.064473 154.2
[M+K]+ 210.993808 139.9
[M+H-H2O]+ 155.027910 128.1
[M+HCOO]- 217.028851 152.2
[M+CH3COO]- 231.044501 175.5
[M+Na-2H]- 193.005316 135.1
[M]+ 172.03010142 134.6
[M]- 172.03119858 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe