CID 45051256

853330-75-3

Structural Information

Molecular Formula
C28H21BrN2O5
SMILES
CCOC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)Br)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C28H21BrN2O5/c1-3-35-27(33)21-20-14-11-17-8-7-16-6-5-15-30-23(16)24(17)31(20)25(22(21)28(34)36-4-2)26(32)18-9-12-19(29)13-10-18/h5-15H,3-4H2,1-2H3
InChIKey
NAKPASJVTGLLGL-UHFFFAOYSA-N
Compound name
diethyl 11-(4-bromobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.06335 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.07063 225.0
[M+Na]+ 567.05257 235.8
[M-H]- 543.05607 234.7
[M+NH4]+ 562.09717 235.4
[M+K]+ 583.02651 224.9
[M+H-H2O]+ 527.06061 221.1
[M+HCOO]- 589.06155 239.7
[M+CH3COO]- 603.07720 234.6
[M+Na-2H]- 565.03802 226.3
[M]+ 544.06280 251.3
[M]- 544.06390 251.3
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.