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]+ 299.11388 169.3
[M+Na]+ 321.09582 179.6
[M-H]- 297.09932 170.3
[M+NH4]+ 316.14042 180.5
[M+K]+ 337.06976 178.5
[M+H-H2O]+ 281.10386 159.5
[M+HCOO]- 343.10480 183.8
[M+CH3COO]- 357.12045 179.2
[M+Na-2H]- 319.08127 175.1
[M]+ 298.10605 169.3
[M]- 298.10715 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.