CID 79600

Alpha,alpha-dicyanobenzyl benzoate

Structural Information

Molecular Formula

C₁₆H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C16H10N2O2/c17-11-16(12-18,14-9-5-2-6-10-14)20-15(19)13-7-3-1-4-8-13/h1-10H

InChIKey

ZVSMJEBFSMHOPE-UHFFFAOYSA-N

Compound name

[dicyano(phenyl)methyl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 262.07422 Da
Monoisotopic Mass: 3.0
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]+	263.081496	178.7
[M+Na]+	285.063438	187.9
[M-H]-	261.066944	182.6
[M+NH4]+	280.108043	188.8
[M+K]+	301.037378	181.8
[M+H-H2O]+	245.071480	162.2
[M+HCOO]-	307.072421	189.6
[M+CH3COO]-	321.088071	222.4
[M+Na-2H]-	283.048886	180.1
[M]+	262.07367142	170.2
[M]-	262.07476858	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe