CID 8814

4-tert-octylphenol

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

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

InChI

InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

InChIKey

ISAVYTVYFVQUDY-UHFFFAOYSA-N

Compound name

4-(2,4,4-trimethylpentan-2-yl)phenol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 887
References: 41182
Patents: 206.16707 Da
Monoisotopic Mass: 5.0
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	162.5
[M+NH4]+	224.20089	158.9
[M+K]+	245.13023	156.8
[M-H]-	205.15979	151.9
[M+Na-2H]-	227.14174	156.9
[M]+	206.16652	152.9
[M]-	206.16762	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe