PubChemLite - Einecs 264-507-0 (C33H23ClN6O)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1=CC=C2N(C3=NC4=C(C=C(C=C4)Cl)N=C3N2C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C33H23ClN6O/c1-22-27(33(41)40(37-22)26-15-9-4-10-16-26)18-20-30-38(24-11-5-2-6-12-24)31-32(39(30)25-13-7-3-8-14-25)36-29-21-23(34)17-19-28(29)35-31/h2-21H,1H3

InChIKey

WQQIRVDPRMDMIL-UHFFFAOYSA-N

Compound name

4-[2-(6-chloro-1,3-diphenylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]-5-methyl-2-phenylpyrazol-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]+	555.16948	240.6
[M+Na]+	577.15142	250.2
[M-H]-	553.15492	250.3
[M+NH4]+	572.19602	241.9
[M+K]+	593.12536	237.2
[M+H-H2O]+	537.15946	223.9
[M+HCOO]-	599.16040	246.8
[M+CH3COO]-	613.17605	245.2
[M+Na-2H]-	575.13687	234.3
[M]+	554.16165	240.8
[M]-	554.16275	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16948

240.6

[M+Na]+

577.15142

250.2

[M-H]-

553.15492

250.3

[M+NH4]+

572.19602

241.9

[M+K]+

593.12536

237.2

[M+H-H2O]+

537.15946

223.9

[M+HCOO]-

599.16040

246.8

[M+CH3COO]-

613.17605

245.2

[M+Na-2H]-

575.13687

234.3

[M]+

554.16165

240.8

[M]-

554.16275

240.8

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

Einecs 264-507-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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