CID 2801475

4-(4-butylphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H18O3
SMILES
CCCCC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C14H18O3/c1-2-3-4-11-5-7-12(8-6-11)13(15)9-10-14(16)17/h5-8H,2-4,9-10H2,1H3,(H,16,17)
InChIKey
CQXSYJVVDLNUAJ-UHFFFAOYSA-N
Compound name
4-(4-butylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

234.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 154.4
[M+Na]+ 257.11482 160.1
[M-H]- 233.11832 156.2
[M+NH4]+ 252.15942 171.4
[M+K]+ 273.08876 157.4
[M+H-H2O]+ 217.12286 148.2
[M+HCOO]- 279.12380 174.9
[M+CH3COO]- 293.13945 190.9
[M+Na-2H]- 255.10027 156.3
[M]+ 234.12505 156.3
[M]- 234.12615 156.3
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