CID 3736382

5-oxo-hexahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid

Structural Information

Molecular Formula
C7H9NO3S
SMILES
C1CC2(N(C1=O)CCS2)C(=O)O
InChI
InChI=1S/C7H9NO3S/c9-5-1-2-7(6(10)11)8(5)3-4-12-7/h1-4H2,(H,10,11)
InChIKey
KUQNZOVOMLCCNA-UHFFFAOYSA-N
Compound name
5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

187.03032 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 139.6
[M+Na]+ 210.01954 147.9
[M-H]- 186.02304 141.6
[M+NH4]+ 205.06414 164.2
[M+K]+ 225.99348 146.5
[M+H-H2O]+ 170.02758 136.1
[M+HCOO]- 232.02852 154.0
[M+CH3COO]- 246.04417 174.1
[M+Na-2H]- 208.00499 140.4
[M]+ 187.02977 139.3
[M]- 187.03087 139.3
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