CID 45051501

Dimethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C22H15N3O7
SMILES
COC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H15N3O7/c1-31-21(27)16-17(22(28)32-2)19(20(26)12-7-5-8-14(10-12)25(29)30)24-18(16)15-9-4-3-6-13(15)11-23-24/h3-11H,1-2H3
InChIKey
CDUNMNRTHDYLJT-UHFFFAOYSA-N
Compound name
dimethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.091 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09828 197.5
[M+Na]+ 456.08022 204.1
[M-H]- 432.08372 204.5
[M+NH4]+ 451.12482 206.2
[M+K]+ 472.05416 197.2
[M+H-H2O]+ 416.08826 192.0
[M+HCOO]- 478.08920 216.7
[M+CH3COO]- 492.10485 222.7
[M+Na-2H]- 454.06567 201.8
[M]+ 433.09045 202.6
[M]- 433.09155 202.6
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.