CID 138435

4-butoxybenzonitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CCCCOC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3

InChIKey

RRGQINKVTNAIBB-UHFFFAOYSA-N

Compound name

4-butoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 175.09972 Da
Monoisotopic Mass: 3.0
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]+	176.10700	139.1
[M+Na]+	198.08894	151.6
[M+NH4]+	193.13354	144.4
[M+K]+	214.06288	141.3
[M-H]-	174.09244	134.3
[M+Na-2H]-	196.07439	143.8
[M]+	175.09917	138.7
[M]-	175.10027	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe