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
7
Annotation Hits

5298
References

39851
Patents

255.00784 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.01512 151.7
[M+Na]+ 277.99706 167.5
[M+NH4]+ 273.04166 159.6
[M+K]+ 293.97100 160.2
[M-H]- 254.00056 155.5
[M+Na-2H]- 275.98251 160.6
[M]+ 255.00729 155.6
[M]- 255.00839 155.6
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