10,10'-(piperazine-1,4-diylbis(propane-3,1-diyl))bis(2-(trifluoromethyl)-10h-phenothiazine) (C36H34F6N4S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCCN5C6=CC=CC=C6SC7=C5C=C(C=C7)C(F)(F)F

InChI

InChI=1S/C36H34F6N4S2/c37-35(38,39)25-11-13-33-29(23-25)45(27-7-1-3-9-31(27)47-33)17-5-15-43-19-21-44(22-20-43)16-6-18-46-28-8-2-4-10-32(28)48-34-14-12-26(24-30(34)46)36(40,41)42/h1-4,7-14,23-24H,5-6,15-22H2

InChIKey

LLOXFCOBHLPZTG-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)-10-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]propyl]phenothiazine

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]+	701.220176	256.9
[M+Na]+	723.202118	261.9
[M-H]-	699.205624	252.4
[M+NH4]+	718.246723	254.1
[M+K]+	739.176058	248.9
[M+H-H2O]+	683.210160	238.4
[M+HCOO]-	745.211101	243.5
[M+CH3COO]-	759.226751	255.0
[M+Na-2H]-	721.187566	255.6
[M]+	700.21235142	249.9
[M]-	700.21344858	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.220176

256.9

[M+Na]+

723.202118

261.9

[M-H]-

699.205624

252.4

[M+NH4]+

718.246723

254.1

[M+K]+

739.176058

248.9

[M+H-H2O]+

683.210160

238.4

[M+HCOO]-

745.211101

243.5

[M+CH3COO]-

759.226751

255.0

[M+Na-2H]-

721.187566

255.6

[M]+

700.21235142

249.9

[M]-

700.21344858

249.9

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

10,10'-(piperazine-1,4-diylbis(propane-3,1-diyl))bis(2-(trifluoromethyl)-10h-phenothiazine)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe