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

537
References

5732
Patents

303.1383 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.145576 169.5
[M+Na]+ 326.127518 175.4
[M-H]- 302.131024 174.5
[M+NH4]+ 321.172123 183.4
[M+K]+ 342.101458 171.4
[M+H-H2O]+ 286.135560 159.9
[M+HCOO]- 348.136501 194.1
[M+CH3COO]- 362.152151 211.7
[M+Na-2H]- 324.112966 172.6
[M]+ 303.13775142 167.6
[M]- 303.13884858 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe