PubChemLite - Epitizide (C10H11ClF3N3O4S3)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F

InChI

InChI=1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)

InChIKey

RINBGYCKMGDWPY-UHFFFAOYSA-N

Compound name

6-chloro-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-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]+	425.96251	175.6
[M+Na]+	447.94445	183.7
[M-H]-	423.94795	168.5
[M+NH4]+	442.98905	185.0
[M+K]+	463.91839	173.8
[M+H-H2O]+	407.95249	170.1
[M+HCOO]-	469.95343	166.4
[M+CH3COO]-	483.96908	212.4
[M+Na-2H]-	445.92990	180.0
[M]+	424.95468	172.5
[M]-	424.95578	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.96251

175.6

[M+Na]+

447.94445

183.7

[M-H]-

423.94795

168.5

[M+NH4]+

442.98905

185.0

[M+K]+

463.91839

173.8

[M+H-H2O]+

407.95249

170.1

[M+HCOO]-

469.95343

166.4

[M+CH3COO]-

483.96908

212.4

[M+Na-2H]-

445.92990

180.0

[M]+

424.95468

172.5

[M]-

424.95578

172.5

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

Epitizide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe