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

16
Patents

234.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 154.4
[M+Na]+ 257.114818 160.1
[M-H]- 233.118324 156.2
[M+NH4]+ 252.159423 171.4
[M+K]+ 273.088758 157.4
[M+H-H2O]+ 217.122860 148.2
[M+HCOO]- 279.123801 174.9
[M+CH3COO]- 293.139451 190.9
[M+Na-2H]- 255.100266 156.3
[M]+ 234.12505142 156.3
[M]- 234.12614858 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