CID 505447

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

Structural Information

Molecular Formula
C21H14Cl2N6O2
SMILES
C1CC(=O)N(C1=O)C2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)CC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C21H14Cl2N6O2/c22-15-2-1-3-16(23)14(15)10-17-26-20(25-13-6-4-12(11-24)5-7-13)28-21(27-17)29-18(30)8-9-19(29)31/h1-7H,8-10H2,(H,25,26,27,28)
InChIKey
PHSZECWMHZAVKL-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(2,5-dioxopyrrolidin-1-yl)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.05554 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06282 205.0
[M+Na]+ 475.04476 216.4
[M-H]- 451.04826 208.6
[M+NH4]+ 470.08936 209.3
[M+K]+ 491.01870 205.8
[M+H-H2O]+ 435.05280 185.7
[M+HCOO]- 497.05374 210.3
[M+CH3COO]- 511.06939 210.7
[M+Na-2H]- 473.03021 202.5
[M]+ 452.05499 201.5
[M]- 452.05609 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.