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
4
Annotation Hits

0
References

118
Patents

144.0245 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.031776 125.8
[M+Na]+ 167.013718 136.2
[M-H]- 143.017224 129.4
[M+NH4]+ 162.058323 149.8
[M+K]+ 182.987658 134.1
[M+H-H2O]+ 127.021760 122.1
[M+HCOO]- 189.022701 144.4
[M+CH3COO]- 203.038351 170.5
[M+Na-2H]- 164.999166 126.6
[M]+ 144.02395142 127.7
[M]- 144.02504858 127.7
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