PubChemLite - 119457-28-2 (C28H20BrN5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20BrN5O4/c1-15-18(11-16-7-10-23(35)24(12-16)38-2)28(37)34(32-15)25(36)14-33-22-9-8-17(29)13-19(22)26-27(33)31-21-6-4-3-5-20(21)30-26/h3-13,35H,14H2,1-2H3/b18-11+

InChIKey

TZAQLRWZSHXAIJ-WOJGMQOQSA-N

Compound name

(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxy-3-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]+	570.07718	229.8
[M+Na]+	592.05912	243.1
[M-H]-	568.06262	239.4
[M+NH4]+	587.10372	237.2
[M+K]+	608.03306	230.0
[M+H-H2O]+	552.06716	226.1
[M+HCOO]-	614.06810	241.9
[M+CH3COO]-	628.08375	238.6
[M+Na-2H]-	590.04457	228.5
[M]+	569.06935	253.8
[M]-	569.07045	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.07718

229.8

[M+Na]+

592.05912

243.1

[M-H]-

568.06262

239.4

[M+NH4]+

587.10372

237.2

[M+K]+

608.03306

230.0

[M+H-H2O]+

552.06716

226.1

[M+HCOO]-

614.06810

241.9

[M+CH3COO]-

628.08375

238.6

[M+Na-2H]-

590.04457

228.5

[M]+

569.06935

253.8

[M]-

569.07045

253.8

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

119457-28-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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