CID 45051513

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

Structural Information

Molecular Formula
C23H15Cl2NO5
SMILES
COC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC)C(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C23H15Cl2NO5/c1-30-22(28)17-18(23(29)31-2)20(21(27)15-8-7-13(24)11-16(15)25)26-10-9-12-5-3-4-6-14(12)19(17)26/h3-11H,1-2H3
InChIKey
OATBFRSPXSWKLS-UHFFFAOYSA-N
Compound name
dimethyl 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

455.0327 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.03998 201.0
[M+Na]+ 478.02192 212.7
[M-H]- 454.02542 209.0
[M+NH4]+ 473.06652 213.9
[M+K]+ 493.99586 206.8
[M+H-H2O]+ 438.02996 193.8
[M+HCOO]- 500.03090 211.4
[M+CH3COO]- 514.04655 230.4
[M+Na-2H]- 476.00737 200.2
[M]+ 455.03215 212.6
[M]- 455.03325 212.6
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.