CID 368979

67488-50-0

Structural Information

Molecular Formula
C6H8O4S
SMILES
COC(=O)C1=CCS(=O)(=O)C1
InChI
InChI=1S/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3
InChIKey
YHHZABJZHHCDNW-UHFFFAOYSA-N
Compound name
methyl 1,1-dioxo-2,5-dihydrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

176.01433 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.021606 131.5
[M+Na]+ 199.003548 141.3
[M-H]- 175.007054 136.0
[M+NH4]+ 194.048153 156.0
[M+K]+ 214.977488 140.6
[M+H-H2O]+ 159.011590 127.9
[M+HCOO]- 221.012531 151.4
[M+CH3COO]- 235.028181 173.0
[M+Na-2H]- 196.988996 134.6
[M]+ 176.01378142 135.7
[M]- 176.01487858 135.7
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