CID 4167585

2-isocyanato-1-methoxy-4-nitrobenzene

Structural Information

Molecular Formula

C₈H₆N₂O₄

SMILES

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

InChI

InChI=1S/C8H6N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-4H,1H3

InChIKey

LEJIZOMNHVTYMC-UHFFFAOYSA-N

Compound name

2-isocyanato-1-methoxy-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 194.03276 Da
Monoisotopic Mass: 3.0
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]+	195.04004	136.6
[M+Na]+	217.02198	149.5
[M+NH4]+	212.06658	143.9
[M+K]+	232.99592	146.5
[M-H]-	193.02548	139.8
[M+Na-2H]-	215.00743	143.1
[M]+	194.03221	139.0
[M]-	194.03331	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe