CID 3052887

1-piperazineethanol, 4-(3-(2-tert-butyl-10-phenothiazinyl)propyl)-, dihydrochloride, hemihydrate

Structural Information

Molecular Formula
C25H35N3OS
SMILES
CC(C)(C)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO
InChI
InChI=1S/C25H35N3OS/c1-25(2,3)20-9-10-24-22(19-20)28(21-7-4-5-8-23(21)30-24)12-6-11-26-13-15-27(16-14-26)17-18-29/h4-5,7-10,19,29H,6,11-18H2,1-3H3
InChIKey
QLHWVISCSZSKTM-UHFFFAOYSA-N
Compound name
2-[4-[3-(2-tert-butylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.2501 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.25738 207.2
[M+Na]+ 448.23932 211.2
[M-H]- 424.24282 207.9
[M+NH4]+ 443.28392 214.9
[M+K]+ 464.21326 203.4
[M+H-H2O]+ 408.24736 196.7
[M+HCOO]- 470.24830 209.7
[M+CH3COO]- 484.26395 212.3
[M+Na-2H]- 446.22477 207.2
[M]+ 425.24955 206.0
[M]- 425.25065 206.0
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.