PubChemLite - 8-(4-bromobenzoyl)-10-phenyl-11a,11b-dihydro-8h-cyclopenta(3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione (C27H19BrN2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)Br

InChI

InChI=1S/C27H19BrN2O3/c28-18-12-10-16(11-13-18)25(31)24-22-21(23-19-9-5-4-8-17(19)14-29-30(23)24)26(32)20(27(22)33)15-6-2-1-3-7-15/h1-14,20-24H

InChIKey

DKCIDPGDSNGZMM-UHFFFAOYSA-N

Compound name

11-(4-bromobenzoyl)-14-phenyl-9,10-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.06520	218.1
[M+Na]+	521.04714	228.3
[M-H]-	497.05064	230.2
[M+NH4]+	516.09174	232.0
[M+K]+	537.02108	215.7
[M+H-H2O]+	481.05518	215.6
[M+HCOO]-	543.05612	230.5
[M+CH3COO]-	557.07177	227.8
[M+Na-2H]-	519.03259	214.9
[M]+	498.05737	235.5
[M]-	498.05847	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.06520

218.1

[M+Na]+

521.04714

228.3

[M-H]-

497.05064

230.2

[M+NH4]+

516.09174

232.0

[M+K]+

537.02108

215.7

[M+H-H2O]+

481.05518

215.6

[M+HCOO]-

543.05612

230.5

[M+CH3COO]-

557.07177

227.8

[M+Na-2H]-

519.03259

214.9

[M]+

498.05737

235.5

[M]-

498.05847

235.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-(4-bromobenzoyl)-10-phenyl-11a,11b-dihydro-8h-cyclopenta(3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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