CID 505422

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

Structural Information

Molecular Formula
C22H23Cl2N7
SMILES
CN(C)CCCNC1=NC(=NC(=N1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H23Cl2N7/c1-31(2)12-4-11-26-21-28-20(13-17-18(23)5-3-6-19(17)24)29-22(30-21)27-16-9-7-15(14-25)8-10-16/h3,5-10H,4,11-13H2,1-2H3,(H2,26,27,28,29,30)
InChIKey
OKBAQVUOSDMCEV-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[3-(dimethylamino)propylamino]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.1392 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14648 208.4
[M+Na]+ 478.12842 216.9
[M-H]- 454.13192 211.1
[M+NH4]+ 473.17302 212.7
[M+K]+ 494.10236 208.1
[M+H-H2O]+ 438.13646 189.8
[M+HCOO]- 500.13740 217.2
[M+CH3COO]- 514.15305 213.6
[M+Na-2H]- 476.11387 209.6
[M]+ 455.13865 207.1
[M]- 455.13975 207.1
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.