PubChemLite - 119457-19-1 (C28H20ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20ClN5O3/c1-15(17-7-10-19(35)11-8-17)25-16(2)32-34(28(25)37)24(36)14-33-23-6-4-3-5-20(23)26-27(33)31-21-12-9-18(29)13-22(21)30-26/h3-13,35H,14H2,1-2H3/b25-15-

InChIKey

VDQIPLCBGZYDBM-MYYYXRDXSA-N

Compound name

(4Z)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[1-(4-hydroxyphenyl)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]+	510.13274	224.3
[M+Na]+	532.11468	236.3
[M-H]-	508.11818	231.3
[M+NH4]+	527.15928	230.5
[M+K]+	548.08862	226.8
[M+H-H2O]+	492.12272	212.7
[M+HCOO]-	554.12366	232.6
[M+CH3COO]-	568.13931	231.5
[M+Na-2H]-	530.10013	221.2
[M]+	509.12491	231.2
[M]-	509.12601	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.13274

224.3

[M+Na]+

532.11468

236.3

[M-H]-

508.11818

231.3

[M+NH4]+

527.15928

230.5

[M+K]+

548.08862

226.8

[M+H-H2O]+

492.12272

212.7

[M+HCOO]-

554.12366

232.6

[M+CH3COO]-

568.13931

231.5

[M+Na-2H]-

530.10013

221.2

[M]+

509.12491

231.2

[M]-

509.12601

231.2

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

119457-19-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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