CID 165678065

2731010-23-2

Structural Information

Molecular Formula
C6H9ClO5S
SMILES
COC(=O)C1(COS(=O)(=O)C1)CCl
InChI
InChI=1S/C6H9ClO5S/c1-11-5(8)6(2-7)3-12-13(9,10)4-6/h2-4H2,1H3
InChIKey
MTSBWUOINTVGMF-UHFFFAOYSA-N
Compound name
methyl 4-(chloromethyl)-2,2-dioxooxathiolane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.98592 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.99320 137.2
[M+Na]+ 250.97514 147.2
[M-H]- 226.97864 142.3
[M+NH4]+ 246.01974 161.0
[M+K]+ 266.94908 146.5
[M+H-H2O]+ 210.98318 136.0
[M+HCOO]- 272.98412 150.6
[M+CH3COO]- 286.99977 179.2
[M+Na-2H]- 248.96059 142.3
[M]+ 227.98537 144.1
[M]- 227.98647 144.1
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

No patent data available for this compound.