PubChemLite - Bendroflumethiazide (C15H14F3N3O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2

InChI

InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

InChIKey

HDWIHXWEUNVBIY-UHFFFAOYSA-N

Compound name

3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-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]+	422.04506	187.1
[M+Na]+	444.02700	195.8
[M-H]-	420.03050	183.9
[M+NH4]+	439.07160	195.9
[M+K]+	460.00094	187.2
[M+H-H2O]+	404.03504	178.3
[M+HCOO]-	466.03598	187.6
[M+CH3COO]-	480.05163	214.9
[M+Na-2H]-	442.01245	191.7
[M]+	421.03723	182.3
[M]-	421.03833	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.04506

187.1

[M+Na]+

444.02700

195.8

[M-H]-

420.03050

183.9

[M+NH4]+

439.07160

195.9

[M+K]+

460.00094

187.2

[M+H-H2O]+

404.03504

178.3

[M+HCOO]-

466.03598

187.6

[M+CH3COO]-

480.05163

214.9

[M+Na-2H]-

442.01245

191.7

[M]+

421.03723

182.3

[M]-

421.03833

182.3

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

Bendroflumethiazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe