CID 61252

Tetrahydrothiophen-3-one

Structural Information

Molecular Formula
C4H6OS
SMILES
C1CSCC1=O
InChI
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
InChIKey
DSXFPRKPFJRPIB-UHFFFAOYSA-N
Compound name
thiolan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

2495
Patents

102.01394 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.02122 117.4
[M+Na]+ 125.00316 125.6
[M-H]- 101.00666 121.4
[M+NH4]+ 120.04776 142.8
[M+K]+ 140.97710 124.9
[M+H-H2O]+ 85.011200 113.1
[M+HCOO]- 147.01214 136.6
[M+CH3COO]- 161.02779 162.2
[M+Na-2H]- 122.98861 120.4
[M]+ 102.01339 116.5
[M]- 102.01449 116.5
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