CID 3057219

10(3(4-beta,gamma-dihydroxypropyl-1-piperazinyl)propyl)2-chlorophenothiazine dihydrochloride

Structural Information

Molecular Formula
C22H28ClN3O2S
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CC(CO)O
InChI
InChI=1S/C22H28ClN3O2S/c23-17-6-7-22-20(14-17)26(19-4-1-2-5-21(19)29-22)9-3-8-24-10-12-25(13-11-24)15-18(28)16-27/h1-2,4-7,14,18,27-28H,3,8-13,15-16H2
InChIKey
UNZKFMIZBKFWAM-UHFFFAOYSA-N
Compound name
3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1591 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16638 197.4
[M+Na]+ 456.14832 202.0
[M-H]- 432.15182 197.1
[M+NH4]+ 451.19292 204.8
[M+K]+ 472.12226 193.9
[M+H-H2O]+ 416.15636 188.1
[M+HCOO]- 478.15730 195.9
[M+CH3COO]- 492.17295 202.6
[M+Na-2H]- 454.13377 197.1
[M]+ 433.15855 197.3
[M]- 433.15965 197.3
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.