CID 505419

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

Structural Information

Molecular Formula
C21H20Cl2N6O2
SMILES
C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NCCOCCO)Cl
InChI
InChI=1S/C21H20Cl2N6O2/c22-17-2-1-3-18(23)16(17)12-19-27-20(25-8-10-31-11-9-30)29-21(28-19)26-15-6-4-14(13-24)5-7-15/h1-7,30H,8-12H2,(H2,25,26,27,28,29)
InChIKey
XTBVAJLWXODBRB-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.10248 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.10976 202.7
[M+Na]+ 481.09170 211.7
[M-H]- 457.09520 203.6
[M+NH4]+ 476.13630 206.1
[M+K]+ 497.06564 202.6
[M+H-H2O]+ 441.09974 185.0
[M+HCOO]- 503.10068 209.8
[M+CH3COO]- 517.11633 207.8
[M+Na-2H]- 479.07715 204.7
[M]+ 458.10193 201.5
[M]- 458.10303 201.5
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.