PubChemLite - Chembl351848 (C23H15F3N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=CC(=C3)C(F)(F)F)C(=O)C4=CC=CS4

InChI

InChI=1S/C23H15F3N2O4S2/c24-23(25,26)14-5-3-6-15(13-14)28(21(31)18-9-4-12-34-18)22(33)32-11-10-27-19(29)16-7-1-2-8-17(16)20(27)30/h1-9,12-13H,10-11H2

InChIKey

INRJJIXXFTVMSQ-UHFFFAOYSA-N

Compound name

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(thiophene-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]carbamothioate

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]+	505.04982	216.2
[M+Na]+	527.03176	223.9
[M-H]-	503.03526	223.3
[M+NH4]+	522.07636	227.1
[M+K]+	543.00570	218.5
[M+H-H2O]+	487.03980	207.5
[M+HCOO]-	549.04074	224.0
[M+CH3COO]-	563.05639	237.5
[M+Na-2H]-	525.01721	211.7
[M]+	504.04199	219.8
[M]-	504.04309	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.04982

216.2

[M+Na]+

527.03176

223.9

[M-H]-

503.03526

223.3

[M+NH4]+

522.07636

227.1

[M+K]+

543.00570

218.5

[M+H-H2O]+

487.03980

207.5

[M+HCOO]-

549.04074

224.0

[M+CH3COO]-

563.05639

237.5

[M+Na-2H]-

525.01721

211.7

[M]+

504.04199

219.8

[M]-

504.04309

219.8

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

Chembl351848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe