PubChemLite - 474960-44-6 (C19H22BrClN2O5S)

Structural Information

Molecular Formula

SMILES

CN1CC[C@H](C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl

InChI

InChI=1S/C19H22BrClN2O5S/c1-23-7-6-13(11-23)28-16-8-12(4-5-15(16)21)22-29(24,25)19-10-18(27-3)17(26-2)9-14(19)20/h4-5,8-10,13,22H,6-7,11H2,1-3H3/t13-/m1/s1

InChIKey

KQCZCINJGIRLCD-CYBMUJFWSA-N

Compound name

2-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxybenzenesulfonamide

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]+	505.01940	198.6
[M+Na]+	527.00134	210.2
[M-H]-	503.00484	210.1
[M+NH4]+	522.04594	211.6
[M+K]+	542.97528	197.5
[M+H-H2O]+	487.00938	197.5
[M+HCOO]-	549.01032	208.6
[M+CH3COO]-	563.02597	231.6
[M+Na-2H]-	524.98679	199.4
[M]+	504.01157	224.7
[M]-	504.01267	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.01940

198.6

[M+Na]+

527.00134

210.2

[M-H]-

503.00484

210.1

[M+NH4]+

522.04594

211.6

[M+K]+

542.97528

197.5

[M+H-H2O]+

487.00938

197.5

[M+HCOO]-

549.01032

208.6

[M+CH3COO]-

563.02597

231.6

[M+Na-2H]-

524.98679

199.4

[M]+

504.01157

224.7

[M]-

504.01267

224.7

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

474960-44-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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