CID 45051466

Diethyl 3-(2,4-dichlorobenzoyl)pyrrolo(2,1-a)isoquinoline-1,2-dicarboxylate

Structural Information

Molecular Formula
C25H19Cl2NO5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OCC)C(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C25H19Cl2NO5/c1-3-32-24(30)19-20(25(31)33-4-2)22(23(29)17-10-9-15(26)13-18(17)27)28-12-11-14-7-5-6-8-16(14)21(19)28/h5-13H,3-4H2,1-2H3
InChIKey
SABVEALFMMQMSI-UHFFFAOYSA-N
Compound name
diethyl 3-(2,4-dichlorobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.06403 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.07131 210.4
[M+Na]+ 506.05325 221.1
[M-H]- 482.05675 217.9
[M+NH4]+ 501.09785 222.0
[M+K]+ 522.02719 214.8
[M+H-H2O]+ 466.06129 202.7
[M+HCOO]- 528.06223 220.0
[M+CH3COO]- 542.07788 235.9
[M+Na-2H]- 504.03870 208.5
[M]+ 483.06348 222.5
[M]- 483.06458 222.5
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.