CID 3264400

477893-41-7

Structural Information

Molecular Formula
C25H17BrN2O3
SMILES
CCOC(=O)C1=C2C=CC3=C(N2C(=C1)C(=O)C4=CC=C(C=C4)Br)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C25H17BrN2O3/c1-2-31-25(30)19-14-21(24(29)17-7-10-18(26)11-8-17)28-20(19)12-9-16-6-5-15-4-3-13-27-22(15)23(16)28/h3-14H,2H2,1H3
InChIKey
SNIBTNKLQPYDFZ-UHFFFAOYSA-N
Compound name
ethyl 11-(4-bromobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.04224 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.04952 208.5
[M+Na]+ 495.03146 220.9
[M-H]- 471.03496 218.4
[M+NH4]+ 490.07606 222.0
[M+K]+ 511.00540 208.6
[M+H-H2O]+ 455.03950 205.2
[M+HCOO]- 517.04044 224.9
[M+CH3COO]- 531.05609 219.6
[M+Na-2H]- 493.01691 212.5
[M]+ 472.04169 232.6
[M]- 472.04279 232.6
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.