CID 505421

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

Structural Information

Molecular Formula
C20H19Cl2N7
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCCN)Cl
InChI
InChI=1S/C20H19Cl2N7/c21-16-3-1-4-17(22)15(16)11-18-27-19(25-10-2-9-23)29-20(28-18)26-14-7-5-13(12-24)6-8-14/h1,3-8H,2,9-11,23H2,(H2,25,26,27,28,29)
InChIKey
JSPWPQQWTMDCPV-UHFFFAOYSA-N
Compound name
4-[[4-(3-aminopropylamino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1079 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.11518 201.3
[M+Na]+ 450.09712 210.6
[M-H]- 426.10062 202.7
[M+NH4]+ 445.14172 206.0
[M+K]+ 466.07106 200.8
[M+H-H2O]+ 410.10516 183.5
[M+HCOO]- 472.10610 209.8
[M+CH3COO]- 486.12175 206.7
[M+Na-2H]- 448.08257 203.1
[M]+ 427.10735 197.6
[M]- 427.10845 197.6
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.