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

9597
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

literature stripe

Patent stripe

patents stripe