PubChemLite - 119457-31-7 (C28H20BrN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20BrN5O3/c1-15(17-7-10-19(35)11-8-17)25-16(2)32-34(28(25)37)24(36)14-33-23-12-9-18(29)13-20(23)26-27(33)31-22-6-4-3-5-21(22)30-26/h3-13,35H,14H2,1-2H3/b25-15-

InChIKey

JNLRHGDSAUZODJ-MYYYXRDXSA-N

Compound name

(4Z)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[1-(4-hydroxyphenyl)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]+	554.08223	226.5
[M+Na]+	576.06417	239.2
[M-H]-	552.06767	236.0
[M+NH4]+	571.10877	234.4
[M+K]+	592.03811	225.7
[M+H-H2O]+	536.07221	223.1
[M+HCOO]-	598.07315	237.7
[M+CH3COO]-	612.08880	235.3
[M+Na-2H]-	574.04962	224.9
[M]+	553.07440	248.6
[M]-	553.07550	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.08223

226.5

[M+Na]+

576.06417

239.2

[M-H]-

552.06767

236.0

[M+NH4]+

571.10877

234.4

[M+K]+

592.03811

225.7

[M+H-H2O]+

536.07221

223.1

[M+HCOO]-

598.07315

237.7

[M+CH3COO]-

612.08880

235.3

[M+Na-2H]-

574.04962

224.9

[M]+

553.07440

248.6

[M]-

553.07550

248.6

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

119457-31-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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