CID 21455139

2-phenoxybutanenitrile

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CCC(C#N)OC1=CC=CC=C1

InChI

InChI=1S/C10H11NO/c1-2-9(8-11)12-10-6-4-3-5-7-10/h3-7,9H,2H2,1H3

InChIKey

BQXNOTRHDOVSEF-UHFFFAOYSA-N

Compound name

2-phenoxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 161.08406 Da
Monoisotopic Mass: 2.6
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]+	162.09134	135.3
[M+Na]+	184.07328	144.3
[M-H]-	160.07678	138.4
[M+NH4]+	179.11788	153.9
[M+K]+	200.04722	141.8
[M+H-H2O]+	144.08132	123.0
[M+HCOO]-	206.08226	155.2
[M+CH3COO]-	220.09791	191.0
[M+Na-2H]-	182.05873	141.3
[M]+	161.08351	131.2
[M]-	161.08461	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe