CID 220095

4-(2,5-dimethylphenyl)-4-oxobutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

29
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

literature stripe

Patent stripe

patents stripe