CID 212304

3,8-diazabicyclo(3.2.1)octane-8-ethanol, 3-(3-(2-trifluoromethylphenothiazin-10-yl)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C24H28F3N3OS
SMILES
C1CC2CN(CC1N2CCO)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F
InChI
InChI=1S/C24H28F3N3OS/c25-24(26,27)17-6-9-23-21(14-17)30(20-4-1-2-5-22(20)32-23)11-3-10-28-15-18-7-8-19(16-28)29(18)12-13-31/h1-2,4-6,9,14,18-19,31H,3,7-8,10-13,15-16H2
InChIKey
QYDNJVMFWUUZBQ-UHFFFAOYSA-N
Compound name
2-[3-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.19052 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.19780 209.9
[M+Na]+ 486.17974 215.9
[M-H]- 462.18324 206.8
[M+NH4]+ 481.22434 219.6
[M+K]+ 502.15368 207.2
[M+H-H2O]+ 446.18778 198.3
[M+HCOO]- 508.18872 208.7
[M+CH3COO]- 522.20437 214.3
[M+Na-2H]- 484.16519 207.9
[M]+ 463.18997 206.5
[M]- 463.19107 206.5
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.