PubChemLite - Cis-piflutixol (C24H25F4NOS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCO)CC/C=C\2/C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2-

InChIKey

CCUOZZURYIZOKX-UYKKPYKBSA-N

Compound name

2-[1-[(3Z)-3-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-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]+	452.16658	201.7
[M+Na]+	474.14852	209.7
[M+NH4]+	469.19312	206.5
[M+K]+	490.12246	200.5
[M-H]-	450.15202	199.9
[M+Na-2H]-	472.13397	203.1
[M]+	451.15875	202.5
[M]-	451.15985	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.16658

201.7

[M+Na]+

474.14852

209.7

[M+NH4]+

469.19312

206.5

[M+K]+

490.12246

200.5

[M-H]-

450.15202

199.9

[M+Na-2H]-

472.13397

203.1

[M]+

451.15875

202.5

[M]-

451.15985

202.5

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

Cis-piflutixol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe