CID 3740496

Dimethyl 3-(4-chlorobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C22H15ClN2O5
SMILES
COC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15ClN2O5/c1-29-21(27)16-17(22(28)30-2)19(20(26)12-7-9-14(23)10-8-12)25-18(16)15-6-4-3-5-13(15)11-24-25/h3-11H,1-2H3
InChIKey
OXJUZJJVSGRKAZ-UHFFFAOYSA-N
Compound name
dimethyl 3-(4-chlorobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.06696 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.07424 195.6
[M+Na]+ 445.05618 206.3
[M-H]- 421.05968 202.7
[M+NH4]+ 440.10078 207.5
[M+K]+ 461.03012 201.2
[M+H-H2O]+ 405.06422 186.7
[M+HCOO]- 467.06516 209.8
[M+CH3COO]- 481.08081 225.2
[M+Na-2H]- 443.04163 196.6
[M]+ 422.06641 205.3
[M]- 422.06751 205.3
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.