CID 583727

4-cyanophenyl 4-ethylbenzoate

Structural Information

Molecular Formula

C₁₆H₁₃NO₂

SMILES

CCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H13NO2/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h3-10H,2H2,1H3

InChIKey

ULFIAHFQEURGOU-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) 4-ethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 193
Patents: 251.09464 Da
Monoisotopic Mass: 3.8
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]+	252.10192	158.8
[M+Na]+	274.08386	172.7
[M+NH4]+	269.12846	163.6
[M+K]+	290.05780	161.9
[M-H]-	250.08736	155.6
[M+Na-2H]-	272.06931	164.8
[M]+	251.09409	159.1
[M]-	251.09519	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe