CID 11147873

89533-78-8

Structural Information

Molecular Formula
C6H8O3S
SMILES
COC(=O)C1CC(=O)CS1
InChI
InChI=1S/C6H8O3S/c1-9-6(8)5-2-4(7)3-10-5/h5H,2-3H2,1H3
InChIKey
YPJJKEIIYAQKDK-UHFFFAOYSA-N
Compound name
methyl 4-oxothiolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.01941 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 131.9
[M+Na]+ 183.00863 139.8
[M-H]- 159.01213 135.8
[M+NH4]+ 178.05323 155.0
[M+K]+ 198.98257 139.2
[M+H-H2O]+ 143.01667 127.3
[M+HCOO]- 205.01761 150.0
[M+CH3COO]- 219.03326 172.6
[M+Na-2H]- 180.99408 132.3
[M]+ 160.01886 133.5
[M]- 160.01996 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

No literature data available for this compound.

Patent stripe

patents stripe