CID 1280278

Diethyl 11-(4-methylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

Structural Information

Molecular Formula
C29H24N2O5
SMILES
CCOC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)C)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C29H24N2O5/c1-4-35-28(33)22-21-15-14-19-13-12-18-7-6-16-30-24(18)25(19)31(21)26(23(22)29(34)36-5-2)27(32)20-10-8-17(3)9-11-20/h6-16H,4-5H2,1-3H3
InChIKey
CEUOTRMFRAGKLQ-UHFFFAOYSA-N
Compound name
diethyl 11-(4-methylbenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.16852 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.17580 219.2
[M+Na]+ 503.15774 228.1
[M-H]- 479.16124 226.8
[M+NH4]+ 498.20234 228.2
[M+K]+ 519.13168 222.7
[M+H-H2O]+ 463.16578 208.0
[M+HCOO]- 525.16672 235.8
[M+CH3COO]- 539.18237 227.6
[M+Na-2H]- 501.14319 219.4
[M]+ 480.16797 228.5
[M]- 480.16907 228.5
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.