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: 292
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]+	224.07060	151.9
[M+Na]+	246.05254	165.8
[M+NH4]+	241.09714	157.0
[M+K]+	262.02648	155.3
[M-H]-	222.05604	148.7
[M+Na-2H]-	244.03799	158.5
[M]+	223.06277	152.2
[M]-	223.06387	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe