CID 2785559

256521-66-1

Structural Information

Molecular Formula
C12H12N4O4
SMILES
CC1=NC2=C(O1)C3=C(N(C2=O)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C12H12N4O4/c1-5-13-7-8(20-5)6-9(14(2)11(7)18)15(3)12(19)16(4)10(6)17/h1-4H3
InChIKey
MJVNCRQDDQJIAF-UHFFFAOYSA-N
Compound name
4,8,10,12-tetramethyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

276.08585 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.093126 160.6
[M+Na]+ 299.075068 178.1
[M-H]- 275.078574 164.5
[M+NH4]+ 294.119673 175.5
[M+K]+ 315.049008 174.4
[M+H-H2O]+ 259.083110 153.0
[M+HCOO]- 321.084051 180.6
[M+CH3COO]- 335.099701 202.8
[M+Na-2H]- 297.060516 165.6
[M]+ 276.08530142 170.6
[M]- 276.08639858 170.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.