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 159.4
[M+Na]+ 286.05082 167.6
[M-H]- 262.05432 164.8
[M+NH4]+ 281.09542 181.0
[M+K]+ 302.02476 164.1
[M+H-H2O]+ 246.05886 154.6
[M+HCOO]- 308.05980 173.6
[M+CH3COO]- 322.07545 171.3
[M+Na-2H]- 284.03627 158.8
[M]+ 263.06105 159.4
[M]- 263.06215 159.4
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.