CID 91810661

N2-methyl lamotrigine

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂N₅

SMILES

C[N+]1=NC(=C(N=C1N)N)C2=C(C(=CC=C2)Cl)Cl

InChI

InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15)/p+1

InChIKey

ODYWNHAUROHCSD-UHFFFAOYSA-O

Compound name

6-(2,3-dichlorophenyl)-2-methyl-1,2,4-triazin-2-ium-3,5-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 270.0313 Da
Monoisotopic Mass: 2.1
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]+	271.03858	157.4
[M+Na]+	293.02052	169.0
[M-H]-	269.02402	159.5
[M+NH4]+	288.06512	170.3
[M+K]+	308.99446	156.8
[M+H-H2O]+	253.02856	152.3
[M+HCOO]-	315.02950	169.5
[M+CH3COO]-	329.04515	194.0
[M+Na-2H]-	291.00597	163.8
[M]+	270.03075	157.0
[M]-	270.03185	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe