CID 140474

Dihydro-2h-thiopyran-3(4h)-one

Structural Information

Molecular Formula
C5H8OS
SMILES
C1CC(=O)CSC1
InChI
InChI=1S/C5H8OS/c6-5-2-1-3-7-4-5/h1-4H2
InChIKey
ATAMXDLUUTYFKT-UHFFFAOYSA-N
Compound name
thian-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

340
Patents

116.02959 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 119.9
[M+Na]+ 139.01881 126.4
[M-H]- 115.02231 123.4
[M+NH4]+ 134.06341 142.8
[M+K]+ 154.99275 125.3
[M+H-H2O]+ 99.026850 115.1
[M+HCOO]- 161.02779 136.6
[M+CH3COO]- 175.04344 165.4
[M+Na-2H]- 137.00426 123.9
[M]+ 116.02904 117.1
[M]- 116.03014 117.1
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