CID 3065751

1,2,4-triazine-2(3h)-acetic acid, 5,6-bis(4-chlorophenyl)-alpha-methyl-3-oxo-, ethyl ester

Structural Information

Molecular Formula
C20H17Cl2N3O3
SMILES
CCOC(=O)C(C)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17Cl2N3O3/c1-3-28-19(26)12(2)25-20(27)23-17(13-4-8-15(21)9-5-13)18(24-25)14-6-10-16(22)11-7-14/h4-12H,3H2,1-2H3
InChIKey
VWIYZCOPNSQUPZ-UHFFFAOYSA-N
Compound name
ethyl 2-[5,6-bis(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

417.0647 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07198 194.2
[M+Na]+ 440.05392 212.2
[M+NH4]+ 435.09852 200.4
[M+K]+ 456.02786 203.7
[M-H]- 416.05742 198.3
[M+Na-2H]- 438.03937 203.5
[M]+ 417.06415 198.7
[M]- 417.06525 198.7
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

patents stripe