CID 140101

4-cyanophenyl benzoate

Structural Information

Molecular Formula

C₁₄H₉NO₂

SMILES

C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H9NO2/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12/h1-9H

InChIKey

PRDZROBDMPYWMJ-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 324
Patents: 223.06332 Da
Monoisotopic Mass: 3.3
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]+	224.070596	153.2
[M+Na]+	246.052538	163.3
[M-H]-	222.056044	158.7
[M+NH4]+	241.097143	169.1
[M+K]+	262.026478	158.1
[M+H-H2O]+	206.060580	139.5
[M+HCOO]-	268.061521	173.4
[M+CH3COO]-	282.077171	199.3
[M+Na-2H]-	244.037986	158.3
[M]+	223.06277142	148.6
[M]-	223.06386858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe