CID 14264

1,3-propanesultone

Structural Information

Molecular Formula
C3H6O3S
SMILES
C1COS(=O)(=O)C1
InChI
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
InChIKey
FSSPGSAQUIYDCN-UHFFFAOYSA-N
Compound name
oxathiolane 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

69
References

47865
Patents

122.00377 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.01105 117.0
[M+Na]+ 144.99299 126.4
[M-H]- 120.99649 121.9
[M+NH4]+ 140.03759 142.2
[M+K]+ 160.96693 127.3
[M+H-H2O]+ 105.00103 113.8
[M+HCOO]- 167.00197 136.3
[M+CH3COO]- 181.01762 161.9
[M+Na-2H]- 142.97844 123.1
[M]+ 122.00322 118.7
[M]- 122.00432 118.7
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