PubChemLite - 119457-35-1 (C28H19BrClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H19BrClN5O2/c1-15(17-7-10-19(30)11-8-17)25-16(2)33-35(28(25)37)24(36)14-34-23-12-9-18(29)13-20(23)26-27(34)32-22-6-4-3-5-21(22)31-26/h3-13H,14H2,1-2H3/b25-15-

InChIKey

FEXJQYUANQLGNS-MYYYXRDXSA-N

Compound name

(4Z)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[1-(4-chlorophenyl)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]+	572.04838	229.0
[M+Na]+	594.03032	243.5
[M-H]-	570.03382	239.2
[M+NH4]+	589.07492	237.9
[M+K]+	610.00426	228.9
[M+H-H2O]+	554.03836	225.0
[M+HCOO]-	616.03930	237.2
[M+CH3COO]-	630.05495	238.2
[M+Na-2H]-	592.01577	227.2
[M]+	571.04055	253.5
[M]-	571.04165	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.04838

229.0

[M+Na]+

594.03032

243.5

[M-H]-

570.03382

239.2

[M+NH4]+

589.07492

237.9

[M+K]+

610.00426

228.9

[M+H-H2O]+

554.03836

225.0

[M+HCOO]-

616.03930

237.2

[M+CH3COO]-

630.05495

238.2

[M+Na-2H]-

592.01577

227.2

[M]+

571.04055

253.5

[M]-

571.04165

253.5

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

119457-35-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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