CID 287811

49618-59-9

Structural Information

Molecular Formula
C20H15NO4
SMILES
COC(=O)C1=C(C2=C(C=C3N2C1=CC=C3)C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C20H15NO4/c1-24-19(22)16-15-10-6-9-13-11-14(12-7-4-3-5-8-12)18(21(13)15)17(16)20(23)25-2/h3-11H,1-2H3
InChIKey
OPNZIYFOXGAIDT-UHFFFAOYSA-N
Compound name
dimethyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

333.1001 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10738 177.6
[M+Na]+ 356.08932 187.8
[M-H]- 332.09282 185.9
[M+NH4]+ 351.13392 196.0
[M+K]+ 372.06326 184.1
[M+H-H2O]+ 316.09736 170.5
[M+HCOO]- 378.09830 200.2
[M+CH3COO]- 392.11395 190.3
[M+Na-2H]- 354.07477 179.1
[M]+ 333.09955 186.1
[M]- 333.10065 186.1
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.