CID 262230

1,1-dioxo-tetrahydro-thiopyran-4-one

Structural Information

Molecular Formula
C5H8O3S
SMILES
C1CS(=O)(=O)CCC1=O
InChI
InChI=1S/C5H8O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H2
InChIKey
XFMQGQAAHOGFQS-UHFFFAOYSA-N
Compound name
1,1-dioxothian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

574
Patents

148.01941 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.026686 123.9
[M+Na]+ 171.008628 132.3
[M-H]- 147.012134 127.8
[M+NH4]+ 166.053233 147.5
[M+K]+ 186.982568 131.1
[M+H-H2O]+ 131.016670 120.0
[M+HCOO]- 193.017611 141.3
[M+CH3COO]- 207.033261 168.5
[M+Na-2H]- 168.994076 128.8
[M]+ 148.01886142 123.3
[M]- 148.01995858 123.3
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