PubChemLite - 119457-26-0 (C28H20BrN5O3)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=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/C28H20BrN5O3/c1-16-20(13-17-7-10-19(37-2)11-8-17)28(36)34(32-16)25(35)15-33-24-12-9-18(29)14-21(24)26-27(33)31-23-6-4-3-5-22(23)30-26/h3-14H,15H2,1-2H3/b20-13+

InChIKey

TYZYJMNIQUZGSL-DEDYPNTBSA-N

Compound name

(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(4-methoxyphenyl)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]+	554.08223	227.7
[M+Na]+	576.06417	241.2
[M-H]-	552.06767	238.1
[M+NH4]+	571.10877	236.2
[M+K]+	592.03811	227.8
[M+H-H2O]+	536.07221	223.5
[M+HCOO]-	598.07315	241.1
[M+CH3COO]-	612.08880	237.0
[M+Na-2H]-	574.04962	227.0
[M]+	553.07440	251.6
[M]-	553.07550	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.08223

227.7

[M+Na]+

576.06417

241.2

[M-H]-

552.06767

238.1

[M+NH4]+

571.10877

236.2

[M+K]+

592.03811

227.8

[M+H-H2O]+

536.07221

223.5

[M+HCOO]-

598.07315

241.1

[M+CH3COO]-

612.08880

237.0

[M+Na-2H]-

574.04962

227.0

[M]+

553.07440

251.6

[M]-

553.07550

251.6

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

119457-26-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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