CID 21017

3,5-diethyl-4-hydroxybenzonitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CCC1=CC(=CC(=C1O)CC)C#N

InChI

InChI=1S/C11H13NO/c1-3-9-5-8(7-12)6-10(4-2)11(9)13/h5-6,13H,3-4H2,1-2H3

InChIKey

LVXBYXUNTBNBSA-UHFFFAOYSA-N

Compound name

3,5-diethyl-4-hydroxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.09972 Da
Monoisotopic Mass: 2.4
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]+	176.10700	137.2
[M+Na]+	198.08894	149.9
[M+NH4]+	193.13354	142.2
[M+K]+	214.06288	140.3
[M-H]-	174.09244	132.1
[M+Na-2H]-	196.07439	141.1
[M]+	175.09917	136.7
[M]-	175.10027	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe