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

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe