CID 506531

Chembl292606

Structural Information

Molecular Formula
C12H12O2
SMILES
CC1C=C(C(=O)O1)C2=CC=C(C=C2)C
InChI
InChI=1S/C12H12O2/c1-8-3-5-10(6-4-8)11-7-9(2)14-12(11)13/h3-7,9H,1-2H3
InChIKey
CFKFIQRGLCDNGV-UHFFFAOYSA-N
Compound name
2-methyl-4-(4-methylphenyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

188.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 137.7
[M+Na]+ 211.07294 147.4
[M-H]- 187.07644 146.0
[M+NH4]+ 206.11754 158.5
[M+K]+ 227.04688 145.8
[M+H-H2O]+ 171.08098 132.3
[M+HCOO]- 233.08192 162.0
[M+CH3COO]- 247.09757 182.8
[M+Na-2H]- 209.05839 142.4
[M]+ 188.08317 139.5
[M]- 188.08427 139.5
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.