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

42
Patents

206.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 143.9
[M+Na]+ 229.083518 151.5
[M-H]- 205.087024 146.5
[M+NH4]+ 224.128123 162.5
[M+K]+ 245.057458 149.4
[M+H-H2O]+ 189.091560 138.4
[M+HCOO]- 251.092501 165.1
[M+CH3COO]- 265.108151 186.1
[M+Na-2H]- 227.068966 146.3
[M]+ 206.09375142 145.5
[M]- 206.09484858 145.5
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