CID 1277479

618070-09-0

Structural Information

Molecular Formula
C25H20BrNO5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H20BrNO5/c1-3-31-24(29)19-20(25(30)32-4-2)22(23(28)16-9-11-17(26)12-10-16)27-14-13-15-7-5-6-8-18(15)21(19)27/h5-14H,3-4H2,1-2H3
InChIKey
ZWBPFNWKWCSHOY-UHFFFAOYSA-N
Compound name
diethyl 3-(4-bromobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.0525 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.05978 211.8
[M+Na]+ 516.04172 222.1
[M-H]- 492.04522 221.6
[M+NH4]+ 511.08632 224.9
[M+K]+ 532.01566 211.3
[M+H-H2O]+ 476.04976 209.2
[M+HCOO]- 538.05070 228.2
[M+CH3COO]- 552.06635 234.2
[M+Na-2H]- 514.02717 212.0
[M]+ 493.05195 237.1
[M]- 493.05305 237.1
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.