CID 486442

Chembl310247

Structural Information

Molecular Formula
C21H20Cl2N6O
SMILES
CN(C)CCOC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C21H20Cl2N6O/c1-29(2)10-11-30-21-27-19(12-16-17(22)4-3-5-18(16)23)26-20(28-21)25-15-8-6-14(13-24)7-9-15/h3-9H,10-12H2,1-2H3,(H,25,26,27,28)
InChIKey
JJXJXVIYKKMIKG-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethoxy]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.10757 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11485 201.7
[M+Na]+ 465.09679 211.4
[M-H]- 441.10029 204.7
[M+NH4]+ 460.14139 206.8
[M+K]+ 481.07073 203.1
[M+H-H2O]+ 425.10483 183.3
[M+HCOO]- 487.10577 210.2
[M+CH3COO]- 501.12142 207.9
[M+Na-2H]- 463.08224 203.1
[M]+ 442.10702 201.9
[M]- 442.10812 201.9
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.