CID 3812047

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

Structural Information

Molecular Formula
C13H13NO3S
SMILES
C1CC2(N(C1=O)C(CS2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)
InChIKey
MYHDKADJYJOFCW-UHFFFAOYSA-N
Compound name
5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

263.0616 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06888 158.5
[M+Na]+ 286.05082 167.5
[M+NH4]+ 281.09542 168.0
[M+K]+ 302.02476 162.2
[M-H]- 262.05432 160.0
[M+Na-2H]- 284.03627 163.1
[M]+ 263.06105 160.5
[M]- 263.06215 160.5
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.