CID 76835

3-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₇H₄N₂O₃

SMILES

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

InChI

InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H

InChIKey

GFFGYTMCNVMFAJ-UHFFFAOYSA-N

Compound name

1-isocyanato-3-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1214
Patents: 164.02219 Da
Monoisotopic Mass: 2.6
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]+	165.02947	129.2
[M+Na]+	187.01141	142.5
[M+NH4]+	182.05601	137.3
[M+K]+	202.98535	139.0
[M-H]-	163.01491	133.0
[M+Na-2H]-	184.99686	136.7
[M]+	164.02164	131.9
[M]-	164.02274	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe