CID 13302398

Brn 5560739

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CCOC(=O)C1=CN=C2C=C3CCCC3=CN2C1=O
InChI
InChI=1S/C14H14N2O3/c1-2-19-14(18)11-7-15-12-6-9-4-3-5-10(9)8-16(12)13(11)17/h6-8H,2-5H2,1H3
InChIKey
QINMLYCKMDVDPX-UHFFFAOYSA-N
Compound name
ethyl 13-oxo-1,10-diazatricyclo[7.4.0.03,7]trideca-2,7,9,11-tetraene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 156.5
[M+Na]+ 281.08965 166.2
[M-H]- 257.09315 159.6
[M+NH4]+ 276.13425 174.7
[M+K]+ 297.06359 162.5
[M+H-H2O]+ 241.09769 148.8
[M+HCOO]- 303.09863 175.6
[M+CH3COO]- 317.11428 195.4
[M+Na-2H]- 279.07510 161.2
[M]+ 258.09988 159.3
[M]- 258.10098 159.3
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.