CID 486428

Chembl306023

Structural Information

Molecular Formula
C21H21Cl2N7
SMILES
CN(C)CCNC1=NC(=NC(=N1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H21Cl2N7/c1-30(2)11-10-25-20-27-19(12-16-17(22)4-3-5-18(16)23)28-21(29-20)26-15-8-6-14(13-24)7-9-15/h3-9H,10-12H2,1-2H3,(H2,25,26,27,28,29)
InChIKey
WNIQSRHIPAYLOJ-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.12354 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13082 204.9
[M+Na]+ 464.11276 213.8
[M-H]- 440.11626 207.7
[M+NH4]+ 459.15736 209.7
[M+K]+ 480.08670 205.2
[M+H-H2O]+ 424.12080 186.5
[M+HCOO]- 486.12174 214.0
[M+CH3COO]- 500.13739 210.5
[M+Na-2H]- 462.09821 206.5
[M]+ 441.12299 203.4
[M]- 441.12409 203.4
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.