CID 121892

Retigabine

Structural Information

Molecular Formula

C₁₆H₁₈FN₃O₂

SMILES

CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N

InChI

InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)

InChIKey

PCOBBVZJEWWZFR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 536
References: 6001
Patents: 303.1383 Da
Monoisotopic Mass: 2.8
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]+	304.14558	169.5
[M+Na]+	326.12752	175.4
[M-H]-	302.13102	174.5
[M+NH4]+	321.17212	183.4
[M+K]+	342.10146	171.4
[M+H-H2O]+	286.13556	159.9
[M+HCOO]-	348.13650	194.1
[M+CH3COO]-	362.15215	211.7
[M+Na-2H]-	324.11297	172.6
[M]+	303.13775	167.6
[M]-	303.13885	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe