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 153.7
[M+Na]+ 243.13555 158.0
[M-H]- 219.13905 155.2
[M+NH4]+ 238.18015 171.1
[M+K]+ 259.10949 155.8
[M+H-H2O]+ 203.14359 147.5
[M+HCOO]- 265.14453 172.7
[M+CH3COO]- 279.16018 189.5
[M+Na-2H]- 241.12100 154.9
[M]+ 220.14578 153.8
[M]- 220.14688 153.8
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.