CID 317993

Nsc252013

Structural Information

Molecular Formula
C13H13N5O4
SMILES
CN1C2=C(C=C3C(=N2)N(C(=O)N(C3=O)C)C)C(=O)N(C1=O)C
InChI
InChI=1S/C13H13N5O4/c1-15-8-6(10(19)17(3)12(15)21)5-7-9(14-8)16(2)13(22)18(4)11(7)20/h5H,1-4H3
InChIKey
WBKPVHNGZBBJTE-UHFFFAOYSA-N
Compound name
4,6,12,14-tetramethyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7,11,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.09674 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10402 171.1
[M+Na]+ 326.08596 189.0
[M-H]- 302.08946 172.8
[M+NH4]+ 321.13056 182.9
[M+K]+ 342.05990 183.0
[M+H-H2O]+ 286.09400 161.7
[M+HCOO]- 348.09494 189.2
[M+CH3COO]- 362.11059 209.6
[M+Na-2H]- 324.07141 177.1
[M]+ 303.09619 179.9
[M]- 303.09729 179.9
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.