CID 176108

109282-38-4

Structural Information

Molecular Formula
C8H8O3S
SMILES
C1C[C@H]2[C@@H]3[C@H]([C@@H]1O2)C(=O)SC3=O
InChI
InChI=1S/C8H8O3S/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5+,6-
InChIKey
CKSGDNACNWITHQ-GUCUJZIJSA-N
Compound name
(1S,2S,6R,7R)-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01941 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 138.1
[M+Na]+ 207.00863 148.6
[M-H]- 183.01213 143.6
[M+NH4]+ 202.05323 165.7
[M+K]+ 222.98257 148.0
[M+H-H2O]+ 167.01667 137.3
[M+HCOO]- 229.01761 154.3
[M+CH3COO]- 243.03326 152.9
[M+Na-2H]- 204.99408 138.9
[M]+ 184.01886 141.7
[M]- 184.01996 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe