PubChemLite - Schembl896413 (C20H17F3N2O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C[C@H]2C(=O)NC(=O)S2)C(=O)NCC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1

InChIKey

RXRULMGJKSLDFM-INIZCTEOSA-N

Compound name

4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-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]+	439.09340	198.5
[M+Na]+	461.07534	205.4
[M-H]-	437.07884	201.9
[M+NH4]+	456.11994	207.7
[M+K]+	477.04928	198.9
[M+H-H2O]+	421.08338	187.9
[M+HCOO]-	483.08432	208.9
[M+CH3COO]-	497.09997	225.2
[M+Na-2H]-	459.06079	194.6
[M]+	438.08557	196.7
[M]-	438.08667	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09340

198.5

[M+Na]+

461.07534

205.4

[M-H]-

437.07884

201.9

[M+NH4]+

456.11994

207.7

[M+K]+

477.04928

198.9

[M+H-H2O]+

421.08338

187.9

[M+HCOO]-

483.08432

208.9

[M+CH3COO]-

497.09997

225.2

[M+Na-2H]-

459.06079

194.6

[M]+

438.08557

196.7

[M]-

438.08667

196.7

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

Schembl896413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe