CID 21717

5558-47-4

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCC(C1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C13H18O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15)

InChIKey

LHDANYVMYMTDHJ-UHFFFAOYSA-N

Compound name

2-phenylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 206.13068 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe