PubChemLite - 2-({4-[(5-chloro-1h-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide (C20H17ClN4O4S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC3=C(S2)C=CC=[N+]3[O-])S(=O)(=O)C4=CC5=C(N4)C=CC(=C5)Cl

InChI

InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2

InChIKey

DHDQMXPAANQKDC-UHFFFAOYSA-N

Compound name

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-oxidothieno[3,2-b]pyridin-4-ium-2-yl)methanone

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]+	477.04524	206.7
[M+Na]+	499.02718	216.0
[M-H]-	475.03068	212.1
[M+NH4]+	494.07178	214.7
[M+K]+	515.00112	204.1
[M+H-H2O]+	459.03522	205.2
[M+HCOO]-	521.03616	207.1
[M+CH3COO]-	535.05181	214.2
[M+Na-2H]-	497.01263	208.9
[M]+	476.03741	208.3
[M]-	476.03851	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.04524

206.7

[M+Na]+

499.02718

216.0

[M-H]-

475.03068

212.1

[M+NH4]+

494.07178

214.7

[M+K]+

515.00112

204.1

[M+H-H2O]+

459.03522

205.2

[M+HCOO]-

521.03616

207.1

[M+CH3COO]-

535.05181

214.2

[M+Na-2H]-

497.01263

208.9

[M]+

476.03741

208.3

[M]-

476.03851

208.3

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

2-({4-[(5-chloro-1h-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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