CID 96235

4-methyl-2-nitrobenzonitrile

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3

InChIKey

QGBSLPHQCUIZKK-UHFFFAOYSA-N

Compound name

4-methyl-2-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 220
Patents: 162.04292 Da
Monoisotopic Mass: 1.9
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]+	163.05020	132.6
[M+Na]+	185.03214	146.0
[M+NH4]+	180.07674	137.8
[M+K]+	201.00608	139.0
[M-H]-	161.03564	128.9
[M+Na-2H]-	183.01759	137.0
[M]+	162.04237	132.6
[M]-	162.04347	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe