CID 53627486

Flupentixolum

Structural Information

Molecular Formula
C23H27F3N2OS
SMILES
C1CN(CCN1CCC=C2C3C=C(C=CC3SC4=CC=CC=C42)C(F)(F)F)CCO
InChI
InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2
InChIKey
DTTVNHWDONBIKE-UHFFFAOYSA-N
Compound name
2-[4-[3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1059
References

6820
Patents

436.17963 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18691 203.2
[M+Na]+ 459.16885 207.6
[M-H]- 435.17235 201.0
[M+NH4]+ 454.21345 211.5
[M+K]+ 475.14279 198.6
[M+H-H2O]+ 419.17689 190.9
[M+HCOO]- 481.17783 203.3
[M+CH3COO]- 495.19348 207.6
[M+Na-2H]- 457.15430 201.4
[M]+ 436.17908 195.8
[M]- 436.18018 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe