CID 98424

2689-68-1

Structural Information

Molecular Formula
C6H8O3S
SMILES
COC(=O)C1CSCC1=O
InChI
InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
InChIKey
LEAKUJFYXNILRB-UHFFFAOYSA-N
Compound name
methyl 4-oxothiolane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

493
Patents

160.01941 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.026686 131.9
[M+Na]+ 183.008628 139.8
[M-H]- 159.012134 135.8
[M+NH4]+ 178.053233 155.0
[M+K]+ 198.982568 139.2
[M+H-H2O]+ 143.016670 127.3
[M+HCOO]- 205.017611 150.0
[M+CH3COO]- 219.033261 172.6
[M+Na-2H]- 180.994076 132.3
[M]+ 160.01886142 133.5
[M]- 160.01995858 133.5
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