CID 3036919

Fluphenazine sulfoxide

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3[S@](=O)C4=C2C=C(C=C4)C(F)(F)F)CCO

InChI

InChI=1S/C22H26F3N3O2S/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)31(21)30)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/t31-/m0/s1

InChIKey

UFPPOFUTIWYLNR-HKBQPEDESA-N

Compound name

2-[4-[3-[(5S)-5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

3
Annotation Hits: 5
References: 2
Patents: 453.16977 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

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]+	454.17705	207.2
[M+Na]+	476.15899	213.5
[M-H]-	452.16249	204.6
[M+NH4]+	471.20359	213.7
[M+K]+	492.13293	205.0
[M+H-H2O]+	436.16703	194.4
[M+HCOO]-	498.16797	207.8
[M+CH3COO]-	512.18362	211.8
[M+Na-2H]-	474.14444	206.4
[M]+	453.16922	203.3
[M]-	453.17032	203.3

Literature stripe

Patent stripe