CID 13157361

Brn 4534120

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]+ 284.10298 164.0
[M+Na]+ 306.08492 176.0
[M-H]- 282.08842 165.8
[M+NH4]+ 301.12952 179.2
[M+K]+ 322.05886 169.3
[M+H-H2O]+ 266.09296 149.6
[M+HCOO]- 328.09390 179.2
[M+CH3COO]- 342.10955 211.0
[M+Na-2H]- 304.07037 166.9
[M]+ 283.09515 161.7
[M]- 283.09625 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.