CID 3020013

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

Structural Information

Molecular Formula
C7H8O2S
SMILES
CCC1=C(C(=S)C=CO1)O
InChI
InChI=1S/C7H8O2S/c1-2-5-7(8)6(10)3-4-9-5/h3-4,8H,2H2,1H3
InChIKey
AKZKYXGJTDNWLR-UHFFFAOYSA-N
Compound name
2-ethyl-3-hydroxypyran-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

156.0245 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 126.4
[M+Na]+ 179.013718 136.6
[M-H]- 155.017224 130.6
[M+NH4]+ 174.058323 146.7
[M+K]+ 194.987658 134.6
[M+H-H2O]+ 139.021760 121.7
[M+HCOO]- 201.022701 144.7
[M+CH3COO]- 215.038351 171.9
[M+Na-2H]- 176.999166 131.5
[M]+ 156.02395142 129.4
[M]- 156.02504858 129.4
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.