CID 80064

5961-88-6

Structural Information

Molecular Formula
C3H4O4S
SMILES
C1CS(=O)(=O)OC1=O
InChI
InChI=1S/C3H4O4S/c4-3-1-2-8(5,6)7-3/h1-2H2
InChIKey
RVLHNHNPUBWSEE-UHFFFAOYSA-N
Compound name
2,2-dioxooxathiolan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1593
Patents

135.98303 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.99031 117.9
[M+Na]+ 158.97225 128.3
[M-H]- 134.97575 123.1
[M+NH4]+ 154.01685 142.7
[M+K]+ 174.94619 129.0
[M+H-H2O]+ 118.98029 115.0
[M+HCOO]- 180.98123 137.6
[M+CH3COO]- 194.99688 164.2
[M+Na-2H]- 156.95770 123.7
[M]+ 135.98248 120.8
[M]- 135.98358 120.8
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