CID 505408

Methyl 2-[[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]acetate

Structural Information

Molecular Formula
C20H16Cl2N6O2
SMILES
COC(=O)CNC1=NC(=NC(=N1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H16Cl2N6O2/c1-30-18(29)11-24-19-26-17(9-14-15(21)3-2-4-16(14)22)27-20(28-19)25-13-7-5-12(10-23)6-8-13/h2-8H,9,11H2,1H3,(H2,24,25,26,27,28)
InChIKey
UGRVUFJWXNFBLK-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.07117 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.07845 201.0
[M+Na]+ 465.06039 210.7
[M-H]- 441.06389 203.2
[M+NH4]+ 460.10499 205.4
[M+K]+ 481.03433 202.3
[M+H-H2O]+ 425.06843 183.2
[M+HCOO]- 487.06937 208.9
[M+CH3COO]- 501.08502 206.9
[M+Na-2H]- 463.04584 202.5
[M]+ 442.07062 199.9
[M]- 442.07172 199.9
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.