CID 145512

114772-53-1

Structural Information

Molecular Formula

C₁₄H₁₁N

SMILES

CC1=CC=C(C=C1)C2=CC=CC=C2C#N

InChI

InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3

InChIKey

ZGQVZLSNEBEHFN-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1067
Patents: 193.08914 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]+	194.09642	145.8
[M+Na]+	216.07836	156.9
[M-H]-	192.08186	151.6
[M+NH4]+	211.12296	163.4
[M+K]+	232.05230	150.8
[M+H-H2O]+	176.08640	132.7
[M+HCOO]-	238.08734	166.4
[M+CH3COO]-	252.10299	158.0
[M+Na-2H]-	214.06381	151.6
[M]+	193.08859	140.4
[M]-	193.08969	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe