CID 4420453

2-(octyloxy)benzonitrile

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

CCCCCCCCOC1=CC=CC=C1C#N

InChI

InChI=1S/C15H21NO/c1-2-3-4-5-6-9-12-17-15-11-8-7-10-14(15)13-16/h7-8,10-11H,2-6,9,12H2,1H3

InChIKey

FDYQEPJBEYRYSL-UHFFFAOYSA-N

Compound name

2-octoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 34
Patents: 231.16231 Da
Monoisotopic Mass: 5.0
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]+	232.16959	153.3
[M+Na]+	254.15153	161.5
[M-H]-	230.15503	155.9
[M+NH4]+	249.19613	169.7
[M+K]+	270.12547	157.4
[M+H-H2O]+	214.15957	140.3
[M+HCOO]-	276.16051	172.7
[M+CH3COO]-	290.17616	204.8
[M+Na-2H]-	252.13698	157.6
[M]+	231.16176	151.8
[M]-	231.16286	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe