CID 3878

Lamotrigine

Structural Information

Molecular Formula
C9H7Cl2N5
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
InChI
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
InChIKey
PYZRQGJRPPTADH-UHFFFAOYSA-N
Compound name
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

5326
References

40420
Patents

255.00784 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.015116 153.1
[M+Na]+ 277.997058 164.8
[M-H]- 254.000564 154.9
[M+NH4]+ 273.041663 166.7
[M+K]+ 293.970998 157.8
[M+H-H2O]+ 238.005100 145.1
[M+HCOO]- 300.006041 165.9
[M+CH3COO]- 314.021691 164.5
[M+Na-2H]- 275.982506 158.3
[M]+ 255.00729142 153.2
[M]- 255.00838858 153.2
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