Ns00117798 (C19H15F3N2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNC(=O)C2=C(C=C(C=C2)CC3(C(=O)NC(=O)S3)O)O)C(F)(F)F

InChI

InChI=1S/C19H15F3N2O5S/c20-19(21,22)12-4-1-10(2-5-12)9-23-15(26)13-6-3-11(7-14(13)25)8-18(29)16(27)24-17(28)30-18/h1-7,25,29H,8-9H2,(H,23,26)(H,24,27,28)

InChIKey

XJKSCTMDKCDXOC-UHFFFAOYSA-N

Compound name

2-hydroxy-4-[(5-hydroxy-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

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]+	441.072646	195.1
[M+Na]+	463.054588	202.1
[M-H]-	439.058094	196.0
[M+NH4]+	458.099193	204.7
[M+K]+	479.028528	195.4
[M+H-H2O]+	423.062630	186.1
[M+HCOO]-	485.063571	203.0
[M+CH3COO]-	499.079221	219.8
[M+Na-2H]-	461.040036	193.3
[M]+	440.06482142	191.3
[M]-	440.06591858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.072646

195.1

[M+Na]+

463.054588

202.1

[M-H]-

439.058094

196.0

[M+NH4]+

458.099193

204.7

[M+K]+

479.028528

195.4

[M+H-H2O]+

423.062630

186.1

[M+HCOO]-

485.063571

203.0

[M+CH3COO]-

499.079221

219.8

[M+Na-2H]-

461.040036

193.3

[M]+

440.06482142

191.3

[M]-

440.06591858

191.3

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

Ns00117798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe