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]+ 275.11388 165.2
[M+Na]+ 297.09582 177.0
[M-H]- 273.09932 164.7
[M+NH4]+ 292.14042 178.0
[M+K]+ 313.06976 171.6
[M+H-H2O]+ 257.10386 156.1
[M+HCOO]- 319.10480 178.8
[M+CH3COO]- 333.12045 175.7
[M+Na-2H]- 295.08127 170.4
[M]+ 274.10605 166.5
[M]- 274.10715 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.