CID 45051499

Isopropyl 3-benzoylpyrrolo(2,1-a)phthalazine-1-carboxylate

Structural Information

Molecular Formula
C22H18N2O3
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H18N2O3/c1-14(2)27-22(26)18-12-19(21(25)15-8-4-3-5-9-15)24-20(18)17-11-7-6-10-16(17)13-23-24/h3-14H,1-2H3
InChIKey
PLFNIJRVACUHPN-UHFFFAOYSA-N
Compound name
propan-2-yl 3-benzoylpyrrolo[2,1-a]phthalazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.13174 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13902 185.6
[M+Na]+ 381.12096 193.9
[M-H]- 357.12446 192.0
[M+NH4]+ 376.16556 198.8
[M+K]+ 397.09490 188.9
[M+H-H2O]+ 341.12900 175.9
[M+HCOO]- 403.12994 203.9
[M+CH3COO]- 417.14559 195.9
[M+Na-2H]- 379.10641 187.9
[M]+ 358.13119 189.9
[M]- 358.13229 189.9
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.