CID 20458213

4-(benzyloxy)butanenitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

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

InChI

InChI=1S/C11H13NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2

InChIKey

LCXIBFQKPWBUSG-UHFFFAOYSA-N

Compound name

4-phenylmethoxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 175.09972 Da
Monoisotopic Mass: 1.6
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]+	176.106996	137.8
[M+Na]+	198.088938	146.7
[M-H]-	174.092444	140.6
[M+NH4]+	193.133543	156.0
[M+K]+	214.062878	143.5
[M+H-H2O]+	158.096980	125.3
[M+HCOO]-	220.097921	158.4
[M+CH3COO]-	234.113571	193.0
[M+Na-2H]-	196.074386	144.6
[M]+	175.09917142	134.7
[M]-	175.10026858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe