CID 4247257

4-chloro-2-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₇H₃ClN₂O₃

SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])N=C=O

InChI

InChI=1S/C7H3ClN2O3/c8-5-1-2-6(9-4-11)7(3-5)10(12)13/h1-3H

InChIKey

YGIAUMJEBFXUDO-UHFFFAOYSA-N

Compound name

4-chloro-1-isocyanato-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 197.98322 Da
Monoisotopic Mass: 3.1
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]+	198.99050	135.8
[M+Na]+	220.97244	145.2
[M-H]-	196.97594	141.2
[M+NH4]+	216.01704	155.6
[M+K]+	236.94638	138.5
[M+H-H2O]+	180.98048	135.5
[M+HCOO]-	242.98142	160.6
[M+CH3COO]-	256.99707	179.5
[M+Na-2H]-	218.95789	144.5
[M]+	197.98267	137.7
[M]-	197.98377	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe