CID 2761495

119433-80-6

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
C1=C(N=CS1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-11-3-8-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
InChIKey
WBZIGVCQRXJYQD-YFKPBYRVSA-N
Compound name
(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2034
Patents

172.03065 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 135.0
[M+Na]+ 195.01987 142.1
[M-H]- 171.02337 135.8
[M+NH4]+ 190.06447 154.7
[M+K]+ 210.99381 140.2
[M+H-H2O]+ 155.02791 128.8
[M+HCOO]- 217.02885 152.1
[M+CH3COO]- 231.04450 175.3
[M+Na-2H]- 193.00532 135.6
[M]+ 172.03010 134.5
[M]- 172.03120 134.5
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