CID 6498

3-sulfolene

Structural Information

Molecular Formula
C4H6O2S
SMILES
C1C=CCS1(=O)=O
InChI
InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChIKey
MBDNRNMVTZADMQ-UHFFFAOYSA-N
Compound name
2,5-dihydrothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

9024
Patents

118.00885 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.01613 117.9
[M+Na]+ 140.99807 128.0
[M-H]- 117.00157 122.4
[M+NH4]+ 136.04267 144.7
[M+K]+ 156.97201 127.0
[M+H-H2O]+ 101.00611 114.4
[M+HCOO]- 163.00705 138.9
[M+CH3COO]- 177.02270 162.6
[M+Na-2H]- 138.98352 123.2
[M]+ 118.00830 119.4
[M]- 118.00940 119.4
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.