PubChemLite - Sulindac (C20H17FO3S)

Structural Information

Molecular Formula

SMILES

CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O

InChI

InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

InChIKey

MLKXDPUZXIRXEP-MFOYZWKCSA-N

Compound name

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic 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]+	357.09554	184.0
[M+Na]+	379.07748	196.1
[M+NH4]+	374.12208	190.9
[M+K]+	395.05142	188.9
[M-H]-	355.08098	185.7
[M+Na-2H]-	377.06293	188.1
[M]+	356.08771	186.6
[M]-	356.08881	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.09554

184.0

[M+Na]+

379.07748

196.1

[M+NH4]+

374.12208

190.9

[M+K]+

395.05142

188.9

[M-H]-

355.08098

185.7

[M+Na-2H]-

377.06293

188.1

[M]+

356.08771

186.6

[M]-

356.08881

186.6

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

Sulindac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe