CID 3162835

842976-95-8

Structural Information

Molecular Formula
C9H12N2O3S
SMILES
C1CCN(C1)C2=NC(=O)C(S2)CC(=O)O
InChI
InChI=1S/C9H12N2O3S/c12-7(13)5-6-8(14)10-9(15-6)11-3-1-2-4-11/h6H,1-5H2,(H,12,13)
InChIKey
KIWYWSBEVWIDJI-UHFFFAOYSA-N
Compound name
2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

228.05687 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06415 151.0
[M+Na]+ 251.04609 158.6
[M-H]- 227.04959 154.3
[M+NH4]+ 246.09069 169.9
[M+K]+ 267.02003 156.6
[M+H-H2O]+ 211.05413 144.9
[M+HCOO]- 273.05507 165.3
[M+CH3COO]- 287.07072 181.9
[M+Na-2H]- 249.03154 147.7
[M]+ 228.05632 150.5
[M]- 228.05742 150.5
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

No patent data available for this compound.