CID 45051465

853333-98-9

Structural Information

Molecular Formula
C28H21FN2O5
SMILES
CCOC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)F)C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C28H21FN2O5/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
YGIFPAOOGPXLLR-UHFFFAOYSA-N
Compound name
diethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.14346 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.15074 218.0
[M+Na]+ 507.13268 227.5
[M-H]- 483.13618 224.4
[M+NH4]+ 502.17728 226.8
[M+K]+ 523.10662 221.7
[M+H-H2O]+ 467.14072 206.0
[M+HCOO]- 529.14166 233.9
[M+CH3COO]- 543.15731 226.2
[M+Na-2H]- 505.11813 218.1
[M]+ 484.14291 226.1
[M]- 484.14401 226.1
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.