CID 86563

2-(octan-3-yl)phenol

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCCCCC(CC)C1=CC=CC=C1O

InChI

InChI=1S/C14H22O/c1-3-5-6-9-12(4-2)13-10-7-8-11-14(13)15/h7-8,10-12,15H,3-6,9H2,1-2H3

InChIKey

WBQRXJLVMAWCMN-UHFFFAOYSA-N

Compound name

2-octan-3-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 206.16707 Da
Monoisotopic Mass: 5.6
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	150.7
[M+Na]+	229.15629	156.3
[M-H]-	205.15979	152.4
[M+NH4]+	224.20089	169.3
[M+K]+	245.13023	153.3
[M+H-H2O]+	189.16433	144.8
[M+HCOO]-	251.16527	171.4
[M+CH3COO]-	265.18092	187.8
[M+Na-2H]-	227.14174	153.8
[M]+	206.16652	151.8
[M]-	206.16762	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe