PubChemLite - 116989-94-7 (C24H18ClN5O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)CN2C3=C(C=C(C=C3)Cl)C4=NC5=CC=CC=C5N=C42)O

InChI

InChI=1S/C24H18ClN5O3/c1-33-21-10-14(6-9-20(21)31)12-26-29-22(32)13-30-19-8-7-15(25)11-16(19)23-24(30)28-18-5-3-2-4-17(18)27-23/h2-12,31H,13H2,1H3,(H,29,32)/b26-12+

InChIKey

OTCKZHRHBBONAC-RPPGKUMJSA-N

Compound name

2-(9-chloroindolo[3,2-b]quinoxalin-6-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

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]+	460.11708	207.1
[M+Na]+	482.09902	218.7
[M-H]-	458.10252	213.9
[M+NH4]+	477.14362	216.8
[M+K]+	498.07296	210.7
[M+H-H2O]+	442.10706	196.1
[M+HCOO]-	504.10800	223.5
[M+CH3COO]-	518.12365	216.3
[M+Na-2H]-	480.08447	213.5
[M]+	459.10925	216.1
[M]-	459.11035	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.11708

207.1

[M+Na]+

482.09902

218.7

[M-H]-

458.10252

213.9

[M+NH4]+

477.14362

216.8

[M+K]+

498.07296

210.7

[M+H-H2O]+

442.10706

196.1

[M+HCOO]-

504.10800

223.5

[M+CH3COO]-

518.12365

216.3

[M+Na-2H]-

480.08447

213.5

[M]+

459.10925

216.1

[M]-

459.11035

216.1

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

116989-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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