CID 64916

2-benzylheptanol

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCCCCC(CC1=CC=CC=C1)CO

InChI

InChI=1S/C14H22O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3

InChIKey

CGMOOAUESLSUKM-UHFFFAOYSA-N

Compound name

2-benzylheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 655
Patents: 206.16707 Da
Monoisotopic Mass: 4.3
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]+	207.17435	150.9
[M+Na]+	229.15629	162.6
[M+NH4]+	224.20089	159.3
[M+K]+	245.13023	154.8
[M-H]-	205.15979	153.0
[M+Na-2H]-	227.14174	157.0
[M]+	206.16652	153.1
[M]-	206.16762	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe