CID 72822

1,3-oxathiolan-2-one

Structural Information

Molecular Formula
C3H4O2S
SMILES
C1CSC(=O)O1
InChI
InChI=1S/C3H4O2S/c4-3-5-1-2-6-3/h1-2H2
InChIKey
DAJDXKBYZZGECL-UHFFFAOYSA-N
Compound name
1,3-oxathiolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

406
Patents

103.9932 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.00048 115.2
[M+Na]+ 126.98242 123.7
[M-H]- 102.98592 119.9
[M+NH4]+ 122.02702 139.2
[M+K]+ 142.95636 124.6
[M+H-H2O]+ 86.990460 111.1
[M+HCOO]- 148.99140 134.1
[M+CH3COO]- 163.00705 161.0
[M+Na-2H]- 124.96787 119.7
[M]+ 103.99265 115.8
[M]- 103.99375 115.8
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