CID 4247675

Dimethyl 3-(4-bromobenzoyl)-5-(2-pyridinyl)-1,2-indolizinedicarboxylate

Structural Information

Molecular Formula
C24H17BrN2O5
SMILES
COC(=O)C1=C2C=CC=C(N2C(=C1C(=O)OC)C(=O)C3=CC=C(C=C3)Br)C4=CC=CC=N4
InChI
InChI=1S/C24H17BrN2O5/c1-31-23(29)19-18-8-5-7-17(16-6-3-4-13-26-16)27(18)21(20(19)24(30)32-2)22(28)14-9-11-15(25)12-10-14/h3-13H,1-2H3
InChIKey
STSUQVNETCRKIB-UHFFFAOYSA-N
Compound name
dimethyl 3-(4-bromobenzoyl)-5-pyridin-2-ylindolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.03207 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.03935 206.8
[M+Na]+ 515.02129 217.4
[M-H]- 491.02479 218.0
[M+NH4]+ 510.06589 217.4
[M+K]+ 530.99523 206.8
[M+H-H2O]+ 475.02933 203.3
[M+HCOO]- 537.03027 224.0
[M+CH3COO]- 551.04592 232.4
[M+Na-2H]- 513.00674 207.3
[M]+ 492.03152 231.1
[M]- 492.03262 231.1
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.