CID 170811

49763-64-6

Structural Information

Molecular Formula

C₁₉H₁₉NO₂

SMILES

CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C19H19NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h6-13H,2-5H2,1H3

InChIKey

WCCDNUMASFDPFO-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) 4-pentylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 84
Patents: 293.14157 Da
Monoisotopic Mass: 5.5
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]+	294.148846	172.8
[M+Na]+	316.130788	181.7
[M-H]-	292.134294	177.8
[M+NH4]+	311.175393	186.4
[M+K]+	332.104728	175.6
[M+H-H2O]+	276.138830	158.4
[M+HCOO]-	338.139771	191.5
[M+CH3COO]-	352.155421	213.7
[M+Na-2H]-	314.116236	174.9
[M]+	293.14102142	170.2
[M]-	293.14211858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe