CID 15698157

Thiepan-4-one

Structural Information

Molecular Formula
C6H10OS
SMILES
C1CC(=O)CCSC1
InChI
InChI=1S/C6H10OS/c7-6-2-1-4-8-5-3-6/h1-5H2
InChIKey
FQCDOWQBRJYXCP-UHFFFAOYSA-N
Compound name
thiepan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

130.04524 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.05252 122.2
[M+Na]+ 153.03446 125.5
[M-H]- 129.03796 126.2
[M+NH4]+ 148.07906 142.6
[M+K]+ 169.00840 128.7
[M+H-H2O]+ 113.04250 117.8
[M+HCOO]- 175.04344 137.6
[M+CH3COO]- 189.05909 171.1
[M+Na-2H]- 151.01991 125.0
[M]+ 130.04469 116.3
[M]- 130.04579 116.3
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.