PubChemLite - 119457-32-8 (C29H22BrN5O3)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C(/C)\C2=CC=C(C=C2)OC)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53

InChI

InChI=1S/C29H22BrN5O3/c1-16(18-8-11-20(38-3)12-9-18)26-17(2)33-35(29(26)37)25(36)15-34-24-13-10-19(30)14-21(24)27-28(34)32-23-7-5-4-6-22(23)31-27/h4-14H,15H2,1-3H3/b26-16-

InChIKey

HBFPRZRNFHPFCH-QQXSKIMKSA-N

Compound name

(4Z)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[1-(4-methoxyphenyl)ethylidene]-5-methylpyrazol-3-one

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]+	568.09788	231.1
[M+Na]+	590.07982	243.8
[M-H]-	566.08332	241.4
[M+NH4]+	585.12442	239.0
[M+K]+	606.05376	230.7
[M+H-H2O]+	550.08786	227.1
[M+HCOO]-	612.08880	243.3
[M+CH3COO]-	626.10445	239.9
[M+Na-2H]-	588.06527	229.2
[M]+	567.09005	254.8
[M]-	567.09115	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.09788

231.1

[M+Na]+

590.07982

243.8

[M-H]-

566.08332

241.4

[M+NH4]+

585.12442

239.0

[M+K]+

606.05376

230.7

[M+H-H2O]+

550.08786

227.1

[M+HCOO]-

612.08880

243.3

[M+CH3COO]-

626.10445

239.9

[M+Na-2H]-

588.06527

229.2

[M]+

567.09005

254.8

[M]-

567.09115

254.8

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

119457-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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