CID 2736100

5-methylisophthalonitrile

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

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

InChI

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

InChIKey

LYSGVAGOLJKEGK-UHFFFAOYSA-N

Compound name

5-methylbenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 591
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]+	143.060376	143.8
[M+Na]+	165.042318	154.8
[M-H]-	141.045824	147.8
[M+NH4]+	160.086923	158.3
[M+K]+	181.016258	151.2
[M+H-H2O]+	125.050360	129.4
[M+HCOO]-	187.051301	157.3
[M+CH3COO]-	201.066951	210.9
[M+Na-2H]-	163.027766	147.2
[M]+	142.05255142	136.1
[M]-	142.05364858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe