CID 161562

Fluoracizine

Structural Information

Molecular Formula

C₂₀H₂₁F₃N₂OS

SMILES

CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3

InChIKey

VHEOUJNDDFHPGJ-UHFFFAOYSA-N

Compound name

3-(diethylamino)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 22
References: 1730
Patents: 394.13266 Da
Monoisotopic Mass: 4.6
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]+	395.139936	190.2
[M+Na]+	417.121878	197.0
[M-H]-	393.125384	190.5
[M+NH4]+	412.166483	203.2
[M+K]+	433.095818	191.3
[M+H-H2O]+	377.129920	179.3
[M+HCOO]-	439.130861	198.8
[M+CH3COO]-	453.146511	226.6
[M+Na-2H]-	415.107326	191.4
[M]+	394.13211142	190.8
[M]-	394.13320858	190.8

Literature stripe

literature stripe

Patent stripe

patents stripe