CID 3049189

Brn 1372571

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
(1S,2R,6S,7R)-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]+ 183.01105 136.4
[M+Na]+ 204.99299 148.0
[M-H]- 180.99649 142.5
[M+NH4]+ 200.03759 164.2
[M+K]+ 220.96693 147.3
[M+H-H2O]+ 165.00103 135.7
[M+HCOO]- 227.00197 154.1
[M+CH3COO]- 241.01762 151.9
[M+Na-2H]- 202.97844 138.2
[M]+ 182.00322 141.5
[M]- 182.00432 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.