CID 23423882

3-(2-cyanoacetyl)benzonitrile

Structural Information

Molecular Formula

C₁₀H₆N₂O

SMILES

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

InChI

InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2

InChIKey

CWULKMSXLFIFKW-UHFFFAOYSA-N

Compound name

3-(2-cyanoacetyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 170.04802 Da
Monoisotopic Mass: 1.0
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]+	171.05530	164.3
[M+Na]+	193.03724	173.2
[M+NH4]+	188.08184	165.1
[M+K]+	209.01118	162.6
[M-H]-	169.04074	154.4
[M+Na-2H]-	191.02269	164.0
[M]+	170.04747	161.5
[M]-	170.04857	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe