CID 23456915

3-(4-isobutylphenyl)pentanoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CCC(CC(=O)O)C1=CC=C(C=C1)CC(C)C
InChI
InChI=1S/C15H22O2/c1-4-13(10-15(16)17)14-7-5-12(6-8-14)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,16,17)
InChIKey
ANCNWCSUQJUYNG-UHFFFAOYSA-N
Compound name
3-[4-(2-methylpropyl)phenyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

234.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 157.3
[M+Na]+ 257.15121 162.2
[M-H]- 233.15471 159.0
[M+NH4]+ 252.19581 174.5
[M+K]+ 273.12515 159.8
[M+H-H2O]+ 217.15925 151.2
[M+HCOO]- 279.16019 176.0
[M+CH3COO]- 293.17584 193.7
[M+Na-2H]- 255.13666 157.4
[M]+ 234.16144 158.2
[M]- 234.16254 158.2
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