CID 3049189

64566-32-1

Structural Information

Molecular Formula
C8H6O3S
SMILES
C1=C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)SC3=O
InChI
InChI=1S/C8H6O3S/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5-,6+
InChIKey
CSCUSJGHGQKOHP-FBXFSONDSA-N
Compound name
(1R,2S,6R,7S)-10-oxa-4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.00377 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.011046 136.4
[M+Na]+ 204.992988 148.0
[M-H]- 180.996494 142.5
[M+NH4]+ 200.037593 164.2
[M+K]+ 220.966928 147.3
[M+H-H2O]+ 165.001030 135.7
[M+HCOO]- 227.001971 154.1
[M+CH3COO]- 241.017621 151.9
[M+Na-2H]- 202.978436 138.2
[M]+ 182.00322142 141.5
[M]- 182.00431858 141.5
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.