CID 523083

4-cyanophenyl octanoate

Structural Information

Molecular Formula

C₁₅H₁₉NO₂

SMILES

CCCCCCCC(=O)OC1=CC=C(C=C1)C#N

InChI

InChI=1S/C15H19NO2/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14/h8-11H,2-7H2,1H3

InChIKey

XRSCWCVKLXEFJB-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 245.14159 Da
Monoisotopic Mass: 4.4
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]+	246.148866	157.4
[M+Na]+	268.130808	165.6
[M-H]-	244.134314	160.1
[M+NH4]+	263.175413	173.2
[M+K]+	284.104748	161.9
[M+H-H2O]+	228.138850	144.3
[M+HCOO]-	290.139791	176.3
[M+CH3COO]-	304.155441	205.9
[M+Na-2H]-	266.116256	160.4
[M]+	245.14104142	155.9
[M]-	245.14213858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe