CID 45051500

853334-20-0

Structural Information

Molecular Formula
C21H15N3O5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O5/c1-2-29-21(26)17-11-18(20(25)13-7-5-8-15(10-13)24(27)28)23-19(17)16-9-4-3-6-14(16)12-22-23/h3-12H,2H2,1H3
InChIKey
CVDFCSOHEHVFJG-UHFFFAOYSA-N
Compound name
ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.10117 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10845 189.3
[M+Na]+ 412.09039 196.3
[M-H]- 388.09389 196.0
[M+NH4]+ 407.13499 200.0
[M+K]+ 428.06433 187.9
[M+H-H2O]+ 372.09843 183.6
[M+HCOO]- 434.09937 209.5
[M+CH3COO]- 448.11502 214.9
[M+Na-2H]- 410.07584 195.0
[M]+ 389.10062 192.5
[M]- 389.10172 192.5
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.