CID 53276

Flupirtine

Structural Information

Molecular Formula

C₁₅H₁₇FN₄O₂

SMILES

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

InChI

InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)

InChIKey

JUUFBMODXQKSTD-UHFFFAOYSA-N

Compound name

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 361
References: 7830
Patents: 304.13354 Da
Monoisotopic Mass: 2.4
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]+	305.14082	169.1
[M+Na]+	327.12276	175.5
[M-H]-	303.12626	173.0
[M+NH4]+	322.16736	181.7
[M+K]+	343.09670	171.5
[M+H-H2O]+	287.13080	158.9
[M+HCOO]-	349.13174	192.9
[M+CH3COO]-	363.14739	211.4
[M+Na-2H]-	325.10821	173.1
[M]+	304.13299	167.4
[M]-	304.13409	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe