Unii-48xod8ime0 (C15H12F5N5O5S)

Structural Information

Molecular Formula

SMILES

COC1=CNC(=O)N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F

InChI

InChI=1S/C15H12F5N5O5S/c1-29-9-5-21-14(26)25-12(9)22-13(23-25)24-31(27,28)11-7(15(18,19)20)3-2-4-8(11)30-6-10(16)17/h2-5,10H,6H2,1H3,(H,21,26)(H,23,24)

InChIKey

DZTVVDLUWLBGEJ-UHFFFAOYSA-N

Compound name

2-(2,2-difluoroethoxy)-N-(8-methoxy-5-oxo-6H-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

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]+	470.055216	197.8
[M+Na]+	492.037158	209.3
[M-H]-	468.040664	194.6
[M+NH4]+	487.081763	203.1
[M+K]+	508.011098	203.0
[M+H-H2O]+	452.045200	185.7
[M+HCOO]-	514.046141	204.9
[M+CH3COO]-	528.061791	228.4
[M+Na-2H]-	490.022606	200.2
[M]+	469.04739142	199.7
[M]-	469.04848858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.055216

197.8

[M+Na]+

492.037158

209.3

[M-H]-

468.040664

194.6

[M+NH4]+

487.081763

203.1

[M+K]+

508.011098

203.0

[M+H-H2O]+

452.045200

185.7

[M+HCOO]-

514.046141

204.9

[M+CH3COO]-

528.061791

228.4

[M+Na-2H]-

490.022606

200.2

[M]+

469.04739142

199.7

[M]-

469.04848858

199.7

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

Unii-48xod8ime0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe