CID 17750360

Methyl 3-cyano-5-nitrobenzoate

Structural Information

Molecular Formula

C₉H₆N₂O₄

SMILES

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

InChI

InChI=1S/C9H6N2O4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,1H3

InChIKey

ZMVKXPKHCOWFDJ-UHFFFAOYSA-N

Compound name

methyl 3-cyano-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 206.03276 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]+	207.04004	141.7
[M+Na]+	229.02198	153.7
[M+NH4]+	224.06658	145.4
[M+K]+	244.99592	148.2
[M-H]-	205.02548	136.6
[M+Na-2H]-	227.00743	144.6
[M]+	206.03221	140.9
[M]-	206.03331	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe