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 191.0
[M+Na]+ 440.05392 201.3
[M-H]- 416.05742 196.5
[M+NH4]+ 435.09852 198.5
[M+K]+ 456.02786 194.2
[M+H-H2O]+ 400.06196 180.2
[M+HCOO]- 462.06290 199.6
[M+CH3COO]- 476.07855 223.0
[M+Na-2H]- 438.03937 191.6
[M]+ 417.06415 197.9
[M]- 417.06525 197.9
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

patents stripe