CID 486433

Chembl70559

Structural Information

Molecular Formula
C19H16Cl2N6O
SMILES
CN(C1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl)OC
InChI
InChI=1S/C19H16Cl2N6O/c1-27(28-2)19-25-17(10-14-15(20)4-3-5-16(14)21)24-18(26-19)23-13-8-6-12(11-22)7-9-13/h3-9H,10H2,1-2H3,(H,23,24,25,26)
InChIKey
PZDNZRMVWOOQTR-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[methoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.07626 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08354 194.5
[M+Na]+ 437.06548 205.0
[M-H]- 413.06898 197.9
[M+NH4]+ 432.11008 200.6
[M+K]+ 453.03942 197.1
[M+H-H2O]+ 397.07352 176.5
[M+HCOO]- 459.07446 203.6
[M+CH3COO]- 473.09011 201.4
[M+Na-2H]- 435.05093 196.8
[M]+ 414.07571 194.2
[M]- 414.07681 194.2
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

No patent data available for this compound.