CID 2733971

4-methylphthalonitrile

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

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

InChI

InChI=1S/C9H6N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,1H3

InChIKey

MDXGRFMFORMPGT-UHFFFAOYSA-N

Compound name

4-methylbenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 433
Patents: 142.0531 Da
Monoisotopic Mass: 1.7
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]+	143.06038	143.8
[M+Na]+	165.04232	154.8
[M-H]-	141.04582	147.8
[M+NH4]+	160.08692	158.3
[M+K]+	181.01626	151.2
[M+H-H2O]+	125.05036	129.4
[M+HCOO]-	187.05130	157.3
[M+CH3COO]-	201.06695	210.9
[M+Na-2H]-	163.02777	147.2
[M]+	142.05255	136.1
[M]-	142.05365	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe