PubChemLite - Chembl324169 (C23H16F6N2O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=NS(=O)(=O)N2CC3=CC=C(C=C3)C(F)(F)F)OCC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H16F6N2O3S/c24-22(25,26)17-9-5-15(6-10-17)13-31-20-4-2-1-3-19(20)21(30-35(31,32)33)34-14-16-7-11-18(12-8-16)23(27,28)29/h1-12H,13-14H2

InChIKey

MYWWEDAHPYBPSR-UHFFFAOYSA-N

Compound name

4-[[4-(trifluoromethyl)phenyl]methoxy]-1-[[4-(trifluoromethyl)phenyl]methyl]-2lambda6,1,3-benzothiadiazine 2,2-dioxide

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]+	515.08583	218.7
[M+Na]+	537.06777	229.6
[M-H]-	513.07127	219.0
[M+NH4]+	532.11237	225.4
[M+K]+	553.04171	221.1
[M+H-H2O]+	497.07581	202.8
[M+HCOO]-	559.07675	223.1
[M+CH3COO]-	573.09240	236.5
[M+Na-2H]-	535.05322	220.5
[M]+	514.07800	216.1
[M]-	514.07910	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.08583

218.7

[M+Na]+

537.06777

229.6

[M-H]-

513.07127

219.0

[M+NH4]+

532.11237

225.4

[M+K]+

553.04171

221.1

[M+H-H2O]+

497.07581

202.8

[M+HCOO]-

559.07675

223.1

[M+CH3COO]-

573.09240

236.5

[M+Na-2H]-

535.05322

220.5

[M]+

514.07800

216.1

[M]-

514.07910

216.1

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

Chembl324169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe