CID 4196858

3-hydroxy-2-methyl-4h-pyran-4-thione

Structural Information

Molecular Formula
C6H6O2S
SMILES
CC1=C(C(=S)C=CO1)O
InChI
InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
InChIKey
GKLSXUGPECNEMX-UHFFFAOYSA-N
Compound name
3-hydroxy-2-methylpyran-4-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

63
Patents

142.00885 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 121.8
[M+Na]+ 164.99807 132.4
[M-H]- 141.00157 126.2
[M+NH4]+ 160.04267 142.7
[M+K]+ 180.97201 130.7
[M+H-H2O]+ 125.00611 117.3
[M+HCOO]- 187.00705 140.5
[M+CH3COO]- 201.02270 168.9
[M+Na-2H]- 162.98352 127.4
[M]+ 142.00830 124.4
[M]- 142.00940 124.4
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