CID 46160

M-cresol, 6-heptyl-

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCCCCCCC1=C(C=C(C=C1)C)O

InChI

InChI=1S/C14H22O/c1-3-4-5-6-7-8-13-10-9-12(2)11-14(13)15/h9-11,15H,3-8H2,1-2H3

InChIKey

PFEFNRYFGDCFFT-UHFFFAOYSA-N

Compound name

2-heptyl-5-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.16707 Da
Monoisotopic Mass: 5.4
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	149.6
[M+Na]+	229.15629	162.5
[M+NH4]+	224.20089	158.2
[M+K]+	245.13023	154.3
[M-H]-	205.15979	152.1
[M+Na-2H]-	227.14174	155.7
[M]+	206.16652	152.2
[M]-	206.16762	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.