CID 244162

4619-20-9

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
OEEUWZITKKSXAZ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

452
Patents

192.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 140.3
[M+Na]+ 215.067858 147.3
[M-H]- 191.071364 142.7
[M+NH4]+ 210.112463 159.1
[M+K]+ 231.041798 145.4
[M+H-H2O]+ 175.075900 134.7
[M+HCOO]- 237.076841 161.8
[M+CH3COO]- 251.092491 181.9
[M+Na-2H]- 213.053306 143.8
[M]+ 192.07809142 141.1
[M]- 192.07918858 141.1
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