CID 4130042

Ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate

Structural Information

Molecular Formula
C22H16N2O5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H16N2O5/c1-2-29-22(26)18-13-19(21(25)15-7-5-8-16(12-15)24(27)28)23-11-10-14-6-3-4-9-17(14)20(18)23/h3-13H,2H2,1H3
InChIKey
BNXQRRMUTYVDJP-UHFFFAOYSA-N
Compound name
ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10593 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11321 190.5
[M+Na]+ 411.09515 197.2
[M-H]- 387.09865 198.2
[M+NH4]+ 406.13975 202.6
[M+K]+ 427.06909 188.7
[M+H-H2O]+ 371.10319 185.5
[M+HCOO]- 433.10413 211.7
[M+CH3COO]- 447.11978 215.2
[M+Na-2H]- 409.08060 195.3
[M]+ 388.10538 193.6
[M]- 388.10648 193.6
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.