PubChemLite - 119457-25-9 (C27H18BrN5O3)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=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/C27H18BrN5O3/c1-15-19(12-16-6-9-18(34)10-7-16)27(36)33(31-15)24(35)14-32-23-11-8-17(28)13-20(23)25-26(32)30-22-5-3-2-4-21(22)29-25/h2-13,34H,14H2,1H3/b19-12+

InChIKey

IFGMBMORYBEWDK-XDHOZWIPSA-N

Compound name

(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxyphenyl)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]+	540.06658	223.1
[M+Na]+	562.04852	236.7
[M-H]-	538.05202	232.6
[M+NH4]+	557.09312	231.6
[M+K]+	578.02246	222.8
[M+H-H2O]+	522.05656	219.5
[M+HCOO]-	584.05750	235.6
[M+CH3COO]-	598.07315	232.3
[M+Na-2H]-	560.03397	222.8
[M]+	539.05875	245.4
[M]-	539.05985	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.06658

223.1

[M+Na]+

562.04852

236.7

[M-H]-

538.05202

232.6

[M+NH4]+

557.09312

231.6

[M+K]+

578.02246

222.8

[M+H-H2O]+

522.05656

219.5

[M+HCOO]-

584.05750

235.6

[M+CH3COO]-

598.07315

232.3

[M+Na-2H]-

560.03397

222.8

[M]+

539.05875

245.4

[M]-

539.05985

245.4

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

119457-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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