CID 3765474

2-(2-methylbenzylidene)malononitrile

Structural Information

Molecular Formula

C₁₁H₈N₂

SMILES

CC1=CC=CC=C1C=C(C#N)C#N

InChI

InChI=1S/C11H8N2/c1-9-4-2-3-5-11(9)6-10(7-12)8-13/h2-6H,1H3

InChIKey

KQUXXJMMRODTQF-UHFFFAOYSA-N

Compound name

2-[(2-methylphenyl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 168.06874 Da
Monoisotopic Mass: 2.0
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]+	169.07602	152.9
[M+Na]+	191.05796	162.8
[M-H]-	167.06146	156.4
[M+NH4]+	186.10256	166.4
[M+K]+	207.03190	158.5
[M+H-H2O]+	151.06600	138.0
[M+HCOO]-	213.06694	165.3
[M+CH3COO]-	227.08259	213.5
[M+Na-2H]-	189.04341	154.8
[M]+	168.06819	144.4
[M]-	168.06929	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe