CID 3065748

Methyl 5,6-bis(4-methoxyphenyl)-alpha-methyl-3-oxo-1,2,4-triazine-2(3h)-acetate

Structural Information

Molecular Formula
C21H21N3O5
SMILES
CC(C(=O)OC)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H21N3O5/c1-13(20(25)29-4)24-21(26)22-18(14-5-9-16(27-2)10-6-14)19(23-24)15-7-11-17(28-3)12-8-15/h5-13H,1-4H3
InChIKey
JQRNRQMDIKNEMK-UHFFFAOYSA-N
Compound name
methyl 2-[5,6-bis(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.14813 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15541 193.2
[M+Na]+ 418.13735 201.6
[M-H]- 394.14085 199.7
[M+NH4]+ 413.18195 199.8
[M+K]+ 434.11129 198.0
[M+H-H2O]+ 378.14539 181.1
[M+HCOO]- 440.14633 211.4
[M+CH3COO]- 454.16198 223.0
[M+Na-2H]- 416.12280 194.4
[M]+ 395.14758 199.5
[M]- 395.14868 199.5
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.