CID 212302

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

Structural Information

Molecular Formula
C23H28ClN3OS
SMILES
C1CC2CN(CC1N2CCO)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C23H28ClN3OS/c24-17-6-9-23-21(14-17)27(20-4-1-2-5-22(20)29-23)11-3-10-25-15-18-7-8-19(16-25)26(18)12-13-28/h1-2,4-6,9,14,18-19,28H,3,7-8,10-13,15-16H2
InChIKey
LJZDRQJNDCMASK-UHFFFAOYSA-N
Compound name
2-[3-[3-(2-chlorophenothiazin-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

429.16415 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17143 199.9
[M+Na]+ 452.15337 206.5
[M-H]- 428.15687 200.7
[M+NH4]+ 447.19797 211.9
[M+K]+ 468.12731 198.0
[M+H-H2O]+ 412.16141 191.0
[M+HCOO]- 474.16235 199.3
[M+CH3COO]- 488.17800 206.1
[M+Na-2H]- 450.13882 198.7
[M]+ 429.16360 201.6
[M]- 429.16470 201.6
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.