CID 3076049

129679-52-3

Structural Information

Molecular Formula
C8H8O3S
SMILES
C1CC2C3C(C1OC3=O)C(=S)O2
InChI
InChI=1S/C8H8O3S/c9-7-5-3-1-2-4(10-7)6(5)8(12)11-3/h3-6H,1-2H2
InChIKey
UFIHSALZWYWVLO-UHFFFAOYSA-N
Compound name
9-sulfanylidene-5,10-dioxatricyclo[5.3.0.04,8]decan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 134.3
[M+Na]+ 207.00863 143.8
[M-H]- 183.01213 140.3
[M+NH4]+ 202.05323 158.6
[M+K]+ 222.98257 143.9
[M+H-H2O]+ 167.01667 132.4
[M+HCOO]- 229.01761 148.2
[M+CH3COO]- 243.03326 148.8
[M+Na-2H]- 204.99408 137.1
[M]+ 184.01886 137.1
[M]- 184.01996 137.1
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

No patent data available for this compound.