PubChemLite - 119457-29-3 (C29H22BrN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H22BrN5O4/c1-16-19(12-17-8-11-24(38-2)25(13-17)39-3)29(37)35(33-16)26(36)15-34-23-10-9-18(30)14-20(23)27-28(34)32-22-7-5-4-6-21(22)31-27/h4-14H,15H2,1-3H3/b19-12+

InChIKey

KGGFQXLGLMYQKP-XDHOZWIPSA-N

Compound name

(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(3,4-dimethoxyphenyl)methylidene]-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]+	584.09278	234.3
[M+Na]+	606.07472	247.6
[M-H]-	582.07822	244.9
[M+NH4]+	601.11932	241.7
[M+K]+	622.04866	234.9
[M+H-H2O]+	566.08276	230.0
[M+HCOO]-	628.08370	247.3
[M+CH3COO]-	642.09935	243.3
[M+Na-2H]-	604.06017	232.8
[M]+	583.08495	259.9
[M]-	583.08605	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.09278

234.3

[M+Na]+

606.07472

247.6

[M-H]-

582.07822

244.9

[M+NH4]+

601.11932

241.7

[M+K]+

622.04866

234.9

[M+H-H2O]+

566.08276

230.0

[M+HCOO]-

628.08370

247.3

[M+CH3COO]-

642.09935

243.3

[M+Na-2H]-

604.06017

232.8

[M]+

583.08495

259.9

[M]-

583.08605

259.9

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

119457-29-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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