CID 10899227

3-methoxy-4-nitrobenzonitrile

Structural Information

Molecular Formula

C₈H₆N₂O₃

SMILES

COC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3

InChIKey

LCBUSDDLYBHQFA-UHFFFAOYSA-N

Compound name

3-methoxy-4-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 178.03784 Da
Monoisotopic Mass: 1.4
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]+	179.04512	135.3
[M+Na]+	201.02706	148.2
[M+NH4]+	196.07166	140.0
[M+K]+	217.00100	141.8
[M-H]-	177.03056	131.1
[M+Na-2H]-	199.01251	139.3
[M]+	178.03729	135.1
[M]-	178.03839	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe