CID 102870

Methyl 3-oxotetrahydrothiophene-2-carboxylate

Structural Information

Molecular Formula
C6H8O3S
SMILES
COC(=O)C1C(=O)CCS1
InChI
InChI=1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
InChIKey
TUSSXVYKOOVOID-UHFFFAOYSA-N
Compound name
methyl 3-oxothiolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

130
Patents

160.01941 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 133.6
[M+Na]+ 183.00863 142.3
[M+NH4]+ 178.05323 141.7
[M+K]+ 198.98257 137.7
[M-H]- 159.01213 133.7
[M+Na-2H]- 180.99408 136.0
[M]+ 160.01886 135.0
[M]- 160.01996 135.0
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