CID 486427

Chembl304569

Structural Information

Molecular Formula
C21H18Cl2N6O
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C21H18Cl2N6O/c22-17-2-1-3-18(23)16(17)12-19-26-20(25-15-6-4-14(13-24)5-7-15)28-21(27-19)29-8-10-30-11-9-29/h1-7H,8-12H2,(H,25,26,27,28)
InChIKey
QVMFPVKLIMNGAA-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.09192 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09920 199.6
[M+Na]+ 463.08114 208.8
[M-H]- 439.08464 202.0
[M+NH4]+ 458.12574 201.2
[M+K]+ 479.05508 199.2
[M+H-H2O]+ 423.08918 179.2
[M+HCOO]- 485.09012 201.6
[M+CH3COO]- 499.10577 204.3
[M+Na-2H]- 461.06659 200.7
[M]+ 440.09137 194.0
[M]- 440.09247 194.0
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.