CID 178244270

3,4,5-trimethyl-1-oxothiophen-2-ol

Structural Information

Molecular Formula
C7H10O2S
SMILES
CC1=C(S(=O)C(=C1C)O)C
InChI
InChI=1S/C7H10O2S/c1-4-5(2)7(8)10(9)6(4)3/h8H,1-3H3
InChIKey
QQOKPUHSQSNUIC-UHFFFAOYSA-N
Compound name
3,4,5-trimethyl-1-oxothiophen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.04015 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.047426 127.8
[M+Na]+ 181.029368 139.7
[M-H]- 157.032874 132.0
[M+NH4]+ 176.073973 151.7
[M+K]+ 197.003308 137.0
[M+H-H2O]+ 141.037410 124.2
[M+HCOO]- 203.038351 147.5
[M+CH3COO]- 217.054001 174.5
[M+Na-2H]- 179.014816 128.4
[M]+ 158.03960142 131.9
[M]- 158.04069858 131.9
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.