CID 5743410

4-hydroxy-2,5-dimethylthiophen-3(2h)-one

Structural Information

Molecular Formula
C6H8O2S
SMILES
CC1C(=O)C(=C(S1)C)O
InChI
InChI=1S/C6H8O2S/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
InChIKey
LMGFTFOLCQQHHC-UHFFFAOYSA-N
Compound name
4-hydroxy-2,5-dimethylthiophen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

144.0245 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.03178 128.7
[M+Na]+ 167.01372 139.4
[M+NH4]+ 162.05832 137.6
[M+K]+ 182.98766 134.1
[M-H]- 143.01722 129.7
[M+Na-2H]- 164.99917 132.0
[M]+ 144.02395 130.8
[M]- 144.02505 130.8
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