CID 294533

4-(2,4-dimethylphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CC1=CC(=C(C=C1)C(=O)CCC(=O)O)C
InChI
InChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKey
JYLUOTCHTVZCDL-UHFFFAOYSA-N
Compound name
4-(2,4-dimethylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

206.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.5
[M+Na]+ 229.08352 157.0
[M+NH4]+ 224.12812 152.4
[M+K]+ 245.05746 152.0
[M-H]- 205.08702 145.9
[M+Na-2H]- 227.06897 150.1
[M]+ 206.09375 147.0
[M]- 206.09485 147.0
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