CID 505425

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

Structural Information

Molecular Formula
C23H18Cl2N6S
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCC4=CC=CS4)Cl
InChI
InChI=1S/C23H18Cl2N6S/c24-19-4-1-5-20(25)18(19)13-21-29-22(27-11-10-17-3-2-12-32-17)31-23(30-21)28-16-8-6-15(14-26)7-9-16/h1-9,12H,10-11,13H2,(H2,27,28,29,30,31)
InChIKey
RJLCCPSQIHATSO-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.06906 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.07634 214.7
[M+Na]+ 503.05828 225.9
[M-H]- 479.06178 219.9
[M+NH4]+ 498.10288 220.2
[M+K]+ 519.03222 214.4
[M+H-H2O]+ 463.06632 197.2
[M+HCOO]- 525.06726 219.5
[M+CH3COO]- 539.08291 220.3
[M+Na-2H]- 501.04373 213.1
[M]+ 480.06851 213.9
[M]- 480.06961 213.9
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.