PubChemLite - 119457-14-6 (C28H20ClN5O3)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53

InChI

InChI=1S/C28H20ClN5O3/c1-16-21(13-17-7-10-19(37-2)11-8-17)28(36)34(32-16)25(35)15-33-24-6-4-3-5-20(24)26-27(33)31-22-12-9-18(29)14-23(22)30-26/h3-14H,15H2,1-2H3/b21-13+

InChIKey

ZMQIYWJHYGRLAL-FYJGNVAPSA-N

Compound name

(4E)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(4-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]+	510.13274	226.4
[M+Na]+	532.11468	239.2
[M-H]-	508.11818	234.3
[M+NH4]+	527.15928	233.2
[M+K]+	548.08862	229.6
[M+H-H2O]+	492.12272	213.7
[M+HCOO]-	554.12366	236.9
[M+CH3COO]-	568.13931	234.1
[M+Na-2H]-	530.10013	224.1
[M]+	509.12491	235.1
[M]-	509.12601	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.13274

226.4

[M+Na]+

532.11468

239.2

[M-H]-

508.11818

234.3

[M+NH4]+

527.15928

233.2

[M+K]+

548.08862

229.6

[M+H-H2O]+

492.12272

213.7

[M+HCOO]-

554.12366

236.9

[M+CH3COO]-

568.13931

234.1

[M+Na-2H]-

530.10013

224.1

[M]+

509.12491

235.1

[M]-

509.12601

235.1

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

119457-14-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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