CID 505427

Schembl5005279

Structural Information

Molecular Formula
C20H16Cl2N6O2
SMILES
COC(=O)CN(C1=CC=C(C=C1)C#N)C2=NC(=NC(=N2)N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H16Cl2N6O2/c1-30-18(29)11-28(13-7-5-12(10-23)6-8-13)20-26-17(25-19(24)27-20)9-14-15(21)3-2-4-16(14)22/h2-8H,9,11H2,1H3,(H2,24,25,26,27)
InChIKey
LLRZWWXERXPABM-UHFFFAOYSA-N
Compound name
methyl 2-(N-[4-amino-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]-4-cyanoanilino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

442.07117 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.07845 201.4
[M+Na]+ 465.06039 211.2
[M-H]- 441.06389 204.5
[M+NH4]+ 460.10499 206.1
[M+K]+ 481.03433 203.7
[M+H-H2O]+ 425.06843 183.5
[M+HCOO]- 487.06937 209.2
[M+CH3COO]- 501.08502 240.9
[M+Na-2H]- 463.04584 201.4
[M]+ 442.07062 200.6
[M]- 442.07172 200.6
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.