PubChemLite - Flupenthixol (C23H25F3N2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

InChI

InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+

InChIKey

NJMYODHXAKYRHW-BLLMUTORSA-N

Compound name

2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

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]+	435.17125	202.4
[M+Na]+	457.15319	207.8
[M-H]-	433.15669	200.7
[M+NH4]+	452.19779	210.9
[M+K]+	473.12713	198.6
[M+H-H2O]+	417.16123	190.0
[M+HCOO]-	479.16217	203.9
[M+CH3COO]-	493.17782	207.4
[M+Na-2H]-	455.13864	201.6
[M]+	434.16342	196.4
[M]-	434.16452	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.17125

202.4

[M+Na]+

457.15319

207.8

[M-H]-

433.15669

200.7

[M+NH4]+

452.19779

210.9

[M+K]+

473.12713

198.6

[M+H-H2O]+

417.16123

190.0

[M+HCOO]-

479.16217

203.9

[M+CH3COO]-

493.17782

207.4

[M+Na-2H]-

455.13864

201.6

[M]+

434.16342

196.4

[M]-

434.16452

196.4

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

Flupenthixol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe