CID 3812047

1008946-76-6

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]+ 264.068876 159.4
[M+Na]+ 286.050818 167.6
[M-H]- 262.054324 164.8
[M+NH4]+ 281.095423 181.0
[M+K]+ 302.024758 164.1
[M+H-H2O]+ 246.058860 154.6
[M+HCOO]- 308.059801 173.6
[M+CH3COO]- 322.075451 171.3
[M+Na-2H]- 284.036266 158.8
[M]+ 263.06105142 159.4
[M]- 263.06214858 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.