CID 170907

50793-85-6

Structural Information

Molecular Formula

C₂₀H₂₁NO₂

SMILES

CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C20H21NO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)23-19-13-9-17(15-21)10-14-19/h7-14H,2-6H2,1H3

InChIKey

DEUWEGPRKHPNKB-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) 4-hexylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 307.15723 Da
Monoisotopic Mass: 6.0
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]+	308.16451	176.8
[M+Na]+	330.14645	185.3
[M-H]-	306.14995	181.6
[M+NH4]+	325.19105	189.9
[M+K]+	346.12039	178.9
[M+H-H2O]+	290.15449	162.1
[M+HCOO]-	352.15543	195.1
[M+CH3COO]-	366.17108	216.4
[M+Na-2H]-	328.13190	178.4
[M]+	307.15668	174.5
[M]-	307.15778	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe