PubChemLite - 1261576-81-1 (C25H24ClN3O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)C2=CC(=CC=C2)OC3=C(C=C(S3)S(=O)(=O)NCC4=CC=CC5=CC=CC=C54)Cl

InChI

InChI=1S/C25H24ClN3O3S2/c26-23-16-24(34(30,31)28-17-19-7-3-6-18-5-1-2-10-22(18)19)33-25(23)32-21-9-4-8-20(15-21)29-13-11-27-12-14-29/h1-10,15-16,27-28H,11-14,17H2

InChIKey

YAAVQYDOVJQDFZ-UHFFFAOYSA-N

Compound name

4-chloro-N-(naphthalen-1-ylmethyl)-5-(3-piperazin-1-ylphenoxy)thiophene-2-sulfonamide

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]+	514.10208	214.1
[M+Na]+	536.08402	221.8
[M-H]-	512.08752	223.1
[M+NH4]+	531.12862	221.0
[M+K]+	552.05796	212.7
[M+H-H2O]+	496.09206	206.1
[M+HCOO]-	558.09300	217.6
[M+CH3COO]-	572.10865	220.9
[M+Na-2H]-	534.06947	215.9
[M]+	513.09425	217.0
[M]-	513.09535	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.10208

214.1

[M+Na]+

536.08402

221.8

[M-H]-

512.08752

223.1

[M+NH4]+

531.12862

221.0

[M+K]+

552.05796

212.7

[M+H-H2O]+

496.09206

206.1

[M+HCOO]-

558.09300

217.6

[M+CH3COO]-

572.10865

220.9

[M+Na-2H]-

534.06947

215.9

[M]+

513.09425

217.0

[M]-

513.09535

217.0

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

1261576-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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