CID 79019586

4-methyl-2-(2-phenylethyl)pentanoic acid

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C)CC(CCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C14H20O2/c1-11(2)10-13(14(15)16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,15,16)
InChIKey
AHCWJXSPNYCXTQ-UHFFFAOYSA-N
Compound name
4-methyl-2-(2-phenylethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.14633 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 153.2
[M+Na]+ 243.13555 163.7
[M+NH4]+ 238.18015 160.5
[M+K]+ 259.10949 158.1
[M-H]- 219.13905 154.0
[M+Na-2H]- 241.12100 157.9
[M]+ 220.14578 154.7
[M]- 220.14688 154.7
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.