CID 106076

67906-31-4

Structural Information

Molecular Formula
C22H20N6O8
SMILES
COC1=CC=CC=C1NC(=O)C(C2=NC(=O)NC(=O)N2)N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H20N6O8/c1-34-15-7-5-4-6-13(15)23-18(29)16(17-24-21(32)26-22(33)25-17)28-27-14-10-11(19(30)35-2)8-9-12(14)20(31)36-3/h4-10,16H,1-3H3,(H,23,29)(H2,24,25,26,32,33)
InChIKey
YJBASQBXNDYREF-UHFFFAOYSA-N
Compound name
dimethyl 2-[[1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-2-(2-methoxyanilino)-2-oxoethyl]diazenyl]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

496.13425 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.14153 207.8
[M+Na]+ 519.12347 217.0
[M+NH4]+ 514.16807 207.3
[M+K]+ 535.09741 215.8
[M-H]- 495.12697 209.0
[M+Na-2H]- 517.10892 213.0
[M]+ 496.13370 208.6
[M]- 496.13480 208.6
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

patents stripe