PubChemLite - 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-FQJNFEMKSA-N

Compound name

2-[1-[(3E)-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	205.7
[M+Na]+	474.14852	211.6
[M-H]-	450.15202	204.2
[M+NH4]+	469.19312	215.1
[M+K]+	490.12246	202.0
[M+H-H2O]+	434.15656	193.2
[M+HCOO]-	496.15750	207.1
[M+CH3COO]-	510.17315	210.7
[M+Na-2H]-	472.13397	203.1
[M]+	451.15875	198.9
[M]-	451.15985	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.16658

205.7

[M+Na]+

474.14852

211.6

[M-H]-

450.15202

204.2

[M+NH4]+

469.19312

215.1

[M+K]+

490.12246

202.0

[M+H-H2O]+

434.15656

193.2

[M+HCOO]-

496.15750

207.1

[M+CH3COO]-

510.17315

210.7

[M+Na-2H]-

472.13397

203.1

[M]+

451.15875

198.9

[M]-

451.15985

198.9

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

Piflutixol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe