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

5642
Patents

303.1383 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.