Ns00117822 (C20H17F3N2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2(C(=O)NC(=O)S2)O)C(=O)NCC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H17F3N2O5S/c1-30-15-8-12(9-19(29)17(27)25-18(28)31-19)4-7-14(15)16(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,29H,9-10H2,1H3,(H,24,26)(H,25,27,28)

InChIKey

YKPJDLODJPNMHH-UHFFFAOYSA-N

Compound name

4-[(5-hydroxy-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]+	455.088296	199.5
[M+Na]+	477.070238	206.5
[M-H]-	453.073744	201.7
[M+NH4]+	472.114843	209.3
[M+K]+	493.044178	200.5
[M+H-H2O]+	437.078280	190.1
[M+HCOO]-	499.079221	208.6
[M+CH3COO]-	513.094871	224.8
[M+Na-2H]-	475.055686	197.6
[M]+	454.08047142	197.9
[M]-	454.08156858	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.088296

199.5

[M+Na]+

477.070238

206.5

[M-H]-

453.073744

201.7

[M+NH4]+

472.114843

209.3

[M+K]+

493.044178

200.5

[M+H-H2O]+

437.078280

190.1

[M+HCOO]-

499.079221

208.6

[M+CH3COO]-

513.094871

224.8

[M+Na-2H]-

475.055686

197.6

[M]+

454.08047142

197.9

[M]-

454.08156858

197.9

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

Ns00117822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe