CID 137274

1988-88-1

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C#N

InChI

InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3

InChIKey

AKXIIOLURNATOC-UHFFFAOYSA-N

Compound name

3,5-ditert-butyl-4-hydroxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 66
Patents: 231.16231 Da
Monoisotopic Mass: 4.6
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]+	232.169586	160.1
[M+Na]+	254.151528	170.1
[M-H]-	230.155034	163.0
[M+NH4]+	249.196133	176.8
[M+K]+	270.125468	167.0
[M+H-H2O]+	214.159570	149.2
[M+HCOO]-	276.160511	175.3
[M+CH3COO]-	290.176161	204.1
[M+Na-2H]-	252.136976	163.5
[M]+	231.16176142	156.5
[M]-	231.16285858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe