PubChemLite - Lsz-102 (C25H17F3O4S)

Structural Information

Molecular Formula

SMILES

CC(C1=C(C=CC(=C1)F)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)/C=C/C(=O)O)(F)F

InChI

InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+

InChIKey

SJXNPGGVGZXKKI-NYYWCZLTSA-N

Compound name

(E)-3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

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]+	471.08724	211.1
[M+Na]+	493.06918	222.0
[M+NH4]+	488.11378	215.3
[M+K]+	509.04312	215.0
[M-H]-	469.07268	211.1
[M+Na-2H]-	491.05463	215.5
[M]+	470.07941	212.9
[M]-	470.08051	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.08724

211.1

[M+Na]+

493.06918

222.0

[M+NH4]+

488.11378

215.3

[M+K]+

509.04312

215.0

[M-H]-

469.07268

211.1

[M+Na-2H]-

491.05463

215.5

[M]+

470.07941

212.9

[M]-

470.08051

212.9

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

Lsz-102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe