CID 486431

Chembl69390

Structural Information

Molecular Formula
C19H16Cl2N6O
SMILES
CCONC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H16Cl2N6O/c1-2-28-27-19-25-17(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,2,10H2,1H3,(H2,23,24,25,26,27)
InChIKey
WTABDJYBONBOBB-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(ethoxyamino)-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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08354 194.5
[M+Na]+ 437.06548 204.9
[M-H]- 413.06898 196.6
[M+NH4]+ 432.11008 200.1
[M+K]+ 453.03942 195.9
[M+H-H2O]+ 397.07352 176.8
[M+HCOO]- 459.07446 203.2
[M+CH3COO]- 473.09011 201.0
[M+Na-2H]- 435.05093 197.4
[M]+ 414.07571 193.0
[M]- 414.07681 193.0
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

No patent data available for this compound.