CID 10560217

2-(2-phenylethyl)pentanoic acid

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCC(CCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H18O2/c1-2-6-12(13(14)15)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,14,15)
InChIKey
QHQWYLVUSIWEDA-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

206.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 149.0
[M+Na]+ 229.119898 154.0
[M-H]- 205.123404 150.6
[M+NH4]+ 224.164503 167.0
[M+K]+ 245.093838 151.6
[M+H-H2O]+ 189.127940 142.8
[M+HCOO]- 251.128881 169.4
[M+CH3COO]- 265.144531 185.6
[M+Na-2H]- 227.105346 152.0
[M]+ 206.13013142 149.4
[M]- 206.13122858 149.4
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