CID 486425

Chembl421492

Structural Information

Molecular Formula
C19H16Cl2N6
SMILES
CN(C)C1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H16Cl2N6/c1-27(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
HNOMFYAYQFVBQM-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

398.08136 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08864 193.2
[M+Na]+ 421.07058 203.9
[M-H]- 397.07408 196.5
[M+NH4]+ 416.11518 200.0
[M+K]+ 437.04452 195.2
[M+H-H2O]+ 381.07862 175.3
[M+HCOO]- 443.07956 202.1
[M+CH3COO]- 457.09521 200.2
[M+Na-2H]- 419.05603 195.3
[M]+ 398.08081 191.7
[M]- 398.08191 191.7
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