CID 16729206

Chembl1185139

Structural Information

Molecular Formula
C25H25ClF3N2S
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H25ClF3N2S/c1-31(2,17-18-8-11-20(26)12-9-18)15-5-14-30-21-6-3-4-7-23(21)32-24-13-10-19(16-22(24)30)25(27,28)29/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
InChIKey
MYKDUKIDPAMWRW-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.1379 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.14518 210.3
[M+Na]+ 500.12712 217.9
[M-H]- 476.13062 213.6
[M+NH4]+ 495.17172 220.5
[M+K]+ 516.10106 203.5
[M+H-H2O]+ 460.13516 200.8
[M+HCOO]- 522.13610 213.6
[M+CH3COO]- 536.15175 233.2
[M+Na-2H]- 498.11257 215.4
[M]+ 477.13735 210.9
[M]- 477.13845 210.9
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

No patent data available for this compound.