CID 505417

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C20H18Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCCO)Cl
InChI
InChI=1S/C20H18Cl2N6O/c21-16-3-1-4-17(22)15(16)11-18-26-19(24-9-2-10-29)28-20(27-18)25-14-7-5-13(12-23)6-8-14/h1,3-8,29H,2,9-11H2,(H2,24,25,26,27,28)
InChIKey
WFMLPTVQFKAFMI-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.09192 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.09920 198.4
[M+Na]+ 451.08114 208.0
[M-H]- 427.08464 199.3
[M+NH4]+ 446.12574 203.0
[M+K]+ 467.05508 198.3
[M+H-H2O]+ 411.08918 181.0
[M+HCOO]- 473.09012 205.6
[M+CH3COO]- 487.10577 203.9
[M+Na-2H]- 449.06659 200.5
[M]+ 428.09137 195.7
[M]- 428.09247 195.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.