CID 3069206

St 824

Structural Information

Molecular Formula
C24H25N3O7
SMILES
CCOC(=O)C(C(=O)OCC)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H25N3O7/c1-5-33-22(28)21(23(29)34-6-2)27-24(30)25-19(15-7-11-17(31-3)12-8-15)20(26-27)16-9-13-18(32-4)14-10-16/h7-14,21H,5-6H2,1-4H3
InChIKey
TXDRSZMXAGPBLK-UHFFFAOYSA-N
Compound name
diethyl 2-[5,6-bis(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.16925 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.17653 208.9
[M+Na]+ 490.15847 215.3
[M-H]- 466.16197 215.0
[M+NH4]+ 485.20307 212.1
[M+K]+ 506.13241 212.9
[M+H-H2O]+ 450.16651 196.2
[M+HCOO]- 512.16745 225.6
[M+CH3COO]- 526.18310 235.5
[M+Na-2H]- 488.14392 208.0
[M]+ 467.16870 217.6
[M]- 467.16980 217.6
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.