CID 117926

Thiophene, 1,1-dioxide

Structural Information

Molecular Formula
C4H4O2S
SMILES
C1=CS(=O)(=O)C=C1
InChI
InChI=1S/C4H4O2S/c5-7(6)3-1-2-4-7/h1-4H
InChIKey
UMHFSEWKWORSLP-UHFFFAOYSA-N
Compound name
thiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4171
Patents

115.9932 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.00048 116.0
[M+Na]+ 138.98242 127.2
[M-H]- 114.98592 121.0
[M+NH4]+ 134.02702 143.0
[M+K]+ 154.95636 126.0
[M+H-H2O]+ 98.990460 112.5
[M+HCOO]- 160.99140 138.5
[M+CH3COO]- 175.00705 162.2
[M+Na-2H]- 136.96787 122.3
[M]+ 115.99265 119.0
[M]- 115.99375 119.0
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