CID 20096581

150812-23-0

Structural Information

Molecular Formula

C₁₆H₁₆FN₃O₄

SMILES

CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)[N+](=O)[O-]

InChI

InChI=1S/C16H16FN3O4/c1-2-24-16(21)19-14-8-7-13(9-15(14)20(22)23)18-10-11-3-5-12(17)6-4-11/h3-9,18H,2,10H2,1H3,(H,19,21)

InChIKey

XFLKJJSOCILUKV-UHFFFAOYSA-N

Compound name

ethyl N-[4-[(4-fluorophenyl)methylamino]-2-nitrophenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 333.1125 Da
Monoisotopic Mass: 3.8
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]+	334.119776	173.0
[M+Na]+	356.101718	177.8
[M-H]-	332.105224	178.3
[M+NH4]+	351.146323	185.0
[M+K]+	372.075658	170.5
[M+H-H2O]+	316.109760	167.7
[M+HCOO]-	378.110701	198.1
[M+CH3COO]-	392.126351	208.0
[M+Na-2H]-	354.087166	178.2
[M]+	333.11195142	171.4
[M]-	333.11304858	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe