CID 72941449

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

Structural Information

Molecular Formula
C36H34F6N4S2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.2129 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.22018 256.9
[M+Na]+ 723.20212 261.9
[M-H]- 699.20562 252.4
[M+NH4]+ 718.24672 254.1
[M+K]+ 739.17606 248.9
[M+H-H2O]+ 683.21016 238.4
[M+HCOO]- 745.21110 243.5
[M+CH3COO]- 759.22675 255.0
[M+Na-2H]- 721.18757 255.6
[M]+ 700.21235 249.9
[M]- 700.21345 249.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.