CID 486430

Chembl419252

Structural Information

Molecular Formula
C18H14Cl2N6O
SMILES
CONC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H14Cl2N6O/c1-27-26-18-24-16(9-13-14(19)3-2-4-15(13)20)23-17(25-18)22-12-7-5-11(10-21)6-8-12/h2-8H,9H2,1H3,(H2,22,23,24,25,26)
InChIKey
WRJLZMFDVXVMSJ-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.0606 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06788 191.0
[M+Na]+ 423.04982 201.8
[M-H]- 399.05332 193.3
[M+NH4]+ 418.09442 197.1
[M+K]+ 439.02376 193.0
[M+H-H2O]+ 383.05786 173.4
[M+HCOO]- 445.05880 200.0
[M+CH3COO]- 459.07445 197.8
[M+Na-2H]- 421.03527 194.3
[M]+ 400.06005 189.2
[M]- 400.06115 189.2
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

No patent data available for this compound.