CID 22330

6007-71-2

Structural Information

Molecular Formula
C5H8O2S
SMILES
CC1C=CCS1(=O)=O
InChI
InChI=1S/C5H8O2S/c1-5-3-2-4-8(5,6)7/h2-3,5H,4H2,1H3
InChIKey
GQKSMJWYXJEVRA-UHFFFAOYSA-N
Compound name
2-methyl-2,5-dihydrothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

132.0245 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 121.0
[M+Na]+ 155.01372 131.5
[M-H]- 131.01722 125.7
[M+NH4]+ 150.05832 147.5
[M+K]+ 170.98766 130.2
[M+H-H2O]+ 115.02176 117.6
[M+HCOO]- 177.02270 141.6
[M+CH3COO]- 191.03835 166.7
[M+Na-2H]- 152.99917 125.3
[M]+ 132.02395 123.3
[M]- 132.02505 123.3
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