CID 3404445

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

Structural Information

Molecular Formula
C23H16ClNO5
SMILES
COC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC)C(=O)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H16ClNO5/c1-29-22(27)17-18(23(28)30-2)20(21(26)15-9-5-6-10-16(15)24)25-12-11-13-7-3-4-8-14(13)19(17)25/h3-12H,1-2H3
InChIKey
QYXZAIYVHQDJBR-UHFFFAOYSA-N
Compound name
dimethyl 3-(2-chlorobenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.0717 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07898 196.5
[M+Na]+ 444.06092 206.9
[M-H]- 420.06442 204.9
[M+NH4]+ 439.10552 209.9
[M+K]+ 460.03486 201.7
[M+H-H2O]+ 404.06896 188.4
[M+HCOO]- 466.06990 211.8
[M+CH3COO]- 480.08555 225.4
[M+Na-2H]- 442.04637 196.9
[M]+ 421.07115 206.2
[M]- 421.07225 206.2
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.