CID 2733378

4-fluoro-2-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₇H₃FN₂O₃

SMILES

C1=CC(=C(C=C1F)[N+](=O)[O-])N=C=O

InChI

InChI=1S/C7H3FN2O3/c8-5-1-2-6(9-4-11)7(3-5)10(12)13/h1-3H

InChIKey

CPPNERLQTDSECZ-UHFFFAOYSA-N

Compound name

4-fluoro-1-isocyanato-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 182.01277 Da
Monoisotopic Mass: 2.7
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]+	183.020046	129.9
[M+Na]+	205.001988	139.0
[M-H]-	181.005494	134.4
[M+NH4]+	200.046593	149.5
[M+K]+	220.975928	133.5
[M+H-H2O]+	165.010030	127.6
[M+HCOO]-	227.010971	158.3
[M+CH3COO]-	241.026621	178.3
[M+Na-2H]-	202.987436	138.9
[M]+	182.01222142	128.6
[M]-	182.01331858	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe