CID 171068141

Schembl31307053

Structural Information

Molecular Formula
C6H8O2S
SMILES
CC1=CS(=O)C(=C1O)C
InChI
InChI=1S/C6H8O2S/c1-4-3-9(8)5(2)6(4)7/h3,7H,1-2H3
InChIKey
UCIDECAYGYFPRY-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1-oxothiophen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

144.0245 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.031776 124.4
[M+Na]+ 167.013718 135.8
[M-H]- 143.017224 128.3
[M+NH4]+ 162.058323 148.5
[M+K]+ 182.987658 133.4
[M+H-H2O]+ 127.021760 120.6
[M+HCOO]- 189.022701 144.4
[M+CH3COO]- 203.038351 170.2
[M+Na-2H]- 164.999166 126.0
[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

No literature data available for this compound.

Patent stripe

patents stripe