CID 505457

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

Structural Information

Molecular Formula
C23H21Cl2N7O3
SMILES
C1COCCN1C(=O)CONC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C23H21Cl2N7O3/c24-18-2-1-3-19(25)17(18)12-20-28-22(27-16-6-4-15(13-26)5-7-16)30-23(29-20)31-35-14-21(33)32-8-10-34-11-9-32/h1-7H,8-12,14H2,(H2,27,28,29,30,31)
InChIKey
NTMLAEPSEIEOMZ-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-[(2-morpholin-4-yl-2-oxoethoxy)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1083 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.11558 213.3
[M+Na]+ 536.09752 220.2
[M-H]- 512.10102 215.7
[M+NH4]+ 531.14212 211.7
[M+K]+ 552.07146 212.3
[M+H-H2O]+ 496.10556 192.8
[M+HCOO]- 558.10650 215.4
[M+CH3COO]- 572.12215 216.5
[M+Na-2H]- 534.08297 213.8
[M]+ 513.10775 209.2
[M]- 513.10885 209.2
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.