CID 67236310

2-ethyl-4-nitrobenzonitrile

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CCC1=C(C=CC(=C1)[N+](=O)[O-])C#N

InChI

InChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3

InChIKey

QPCCFSXLLQTEDD-UHFFFAOYSA-N

Compound name

2-ethyl-4-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 176.05858 Da
Monoisotopic Mass: 2.3
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]+	177.06586	136.7
[M+Na]+	199.04780	149.9
[M+NH4]+	194.09240	141.8
[M+K]+	215.02174	142.7
[M-H]-	175.05130	132.9
[M+Na-2H]-	197.03325	140.9
[M]+	176.05803	136.6
[M]-	176.05913	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe