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

137
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

literature stripe

Patent stripe

patents stripe