CID 486432

Chembl305997

Structural Information

Molecular Formula
C20H18Cl2N6O
SMILES
CCCONC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H18Cl2N6O/c1-2-10-29-28-20-26-18(11-15-16(21)4-3-5-17(15)22)25-19(27-20)24-14-8-6-13(12-23)7-9-14/h3-9H,2,10-11H2,1H3,(H2,24,25,26,27,28)
InChIKey
LHNIDZUZWRETRW-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(propoxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.09192 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09920 198.0
[M+Na]+ 451.08114 208.0
[M-H]- 427.08464 200.0
[M+NH4]+ 446.12574 203.1
[M+K]+ 467.05508 198.9
[M+H-H2O]+ 411.08918 180.1
[M+HCOO]- 473.09012 206.4
[M+CH3COO]- 487.10577 204.1
[M+Na-2H]- 449.06659 200.5
[M]+ 428.09137 196.9
[M]- 428.09247 196.9
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.