CID 300270

Nsc174612

Structural Information

Molecular Formula
C6H8O3S
SMILES
CC1C2CS(=O)(=O)C2C1=O
InChI
InChI=1S/C6H8O3S/c1-3-4-2-10(8,9)6(4)5(3)7/h3-4,6H,2H2,1H3
InChIKey
AGZXGNXULFWXDK-UHFFFAOYSA-N
Compound name
5-methyl-2,2-dioxo-2lambda6-thiabicyclo[2.2.0]hexan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01941 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 115.5
[M+Na]+ 183.00863 121.9
[M-H]- 159.01213 120.3
[M+NH4]+ 178.05323 126.0
[M+K]+ 198.98257 126.1
[M+H-H2O]+ 143.01667 103.0
[M+HCOO]- 205.01761 130.1
[M+CH3COO]- 219.03326 188.4
[M+Na-2H]- 180.99408 119.9
[M]+ 160.01886 135.1
[M]- 160.01996 135.1
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.