CID 464559

Bdbm1617

Structural Information

Molecular Formula
C15H14N4O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C=O)OC
InChI
InChI=1S/C15H14N4O3/c1-3-19-13-10(5-4-6-16-13)15(21)18-12-9(8-20)7-11(22-2)17-14(12)19/h4-8H,3H2,1-2H3,(H,18,21)
InChIKey
HIKOPTDSAVXYGS-UHFFFAOYSA-N
Compound name
2-ethyl-5-methoxy-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-7-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1066 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.113876 169.3
[M+Na]+ 321.095818 179.6
[M-H]- 297.099324 170.3
[M+NH4]+ 316.140423 180.5
[M+K]+ 337.069758 178.5
[M+H-H2O]+ 281.103860 159.5
[M+HCOO]- 343.104801 183.8
[M+CH3COO]- 357.120451 179.2
[M+Na-2H]- 319.081266 175.1
[M]+ 298.10605142 169.3
[M]- 298.10714858 169.3
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.