PubChemLite - Ns00117476 (C20H17F3N2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2C(=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(9-16-18(27)25-19(28)31(16)29)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)

InChIKey

KEOXSUOAVNEEMC-UHFFFAOYSA-N

Compound name

2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(1,2,4-trioxo-1,3-thiazolidin-5-yl)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]+	455.08830	205.2
[M+Na]+	477.07024	211.5
[M+NH4]+	472.11484	206.9
[M+K]+	493.04418	207.5
[M-H]-	453.07374	202.6
[M+Na-2H]-	475.05569	206.6
[M]+	454.08047	205.1
[M]-	454.08157	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.08830

205.2

[M+Na]+

477.07024

211.5

[M+NH4]+

472.11484

206.9

[M+K]+

493.04418

207.5

[M-H]-

453.07374

202.6

[M+Na-2H]-

475.05569

206.6

[M]+

454.08047

205.1

[M]-

454.08157

205.1

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

Ns00117476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe