CID 375438

Nsc655161

Structural Information

Molecular Formula
C13H14N4O3
SMILES
CCN1C2=C(C(N(C1=O)C)O)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C13H14N4O3/c1-3-16-10-9(11(18)15(2)13(16)20)12(19)17-7-5-4-6-8(17)14-10/h4-7,11,18H,3H2,1-2H3
InChIKey
IGQOWKHOTIGEPI-UHFFFAOYSA-N
Compound name
7-ethyl-4-hydroxy-5-methyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1066 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.113876 165.2
[M+Na]+ 297.095818 177.0
[M-H]- 273.099324 164.7
[M+NH4]+ 292.140423 178.0
[M+K]+ 313.069758 171.6
[M+H-H2O]+ 257.103860 156.1
[M+HCOO]- 319.104801 178.8
[M+CH3COO]- 333.120451 175.7
[M+Na-2H]- 295.081266 170.4
[M]+ 274.10605142 166.5
[M]- 274.10714858 166.5
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.