CID 155954

73120-67-9

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)CC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C14H18O3/c1-10(2)9-11-3-5-12(6-4-11)13(15)7-8-14(16)17/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKey
VTSCHNAWJCRJJG-UHFFFAOYSA-N
Compound name
4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

234.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 154.2
[M+Na]+ 257.11482 159.7
[M-H]- 233.11832 156.1
[M+NH4]+ 252.15942 171.2
[M+K]+ 273.08876 157.6
[M+H-H2O]+ 217.12286 148.2
[M+HCOO]- 279.12380 173.7
[M+CH3COO]- 293.13945 191.9
[M+Na-2H]- 255.10027 154.9
[M]+ 234.12505 155.5
[M]- 234.12615 155.5
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.