CID 13157361

88745-33-9

Structural Information

Molecular Formula
C15H13N3O3
SMILES
CCOC(=O)C1=CN=C2C(=C3CCCC3=CN2C1=O)C#N
InChI
InChI=1S/C15H13N3O3/c1-2-21-15(20)12-7-17-13-11(6-16)10-5-3-4-9(10)8-18(13)14(12)19/h7-8H,2-5H2,1H3
InChIKey
TZEOSBIKOSZPDX-UHFFFAOYSA-N
Compound name
ethyl 8-cyano-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

283.0957 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.102976 164.0
[M+Na]+ 306.084918 176.0
[M-H]- 282.088424 165.8
[M+NH4]+ 301.129523 179.2
[M+K]+ 322.058858 169.3
[M+H-H2O]+ 266.092960 149.6
[M+HCOO]- 328.093901 179.2
[M+CH3COO]- 342.109551 211.0
[M+Na-2H]- 304.070366 166.9
[M]+ 283.09515142 161.7
[M]- 283.09624858 161.7
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.