CID 99045

2-(2-(4-(2-((2-chloro-10-phenothiazinyl)methyl)propyl)-1-piperazinyl)ethoxy)ethanol

Structural Information

Molecular Formula
C24H32ClN3O2S
SMILES
CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C24H32ClN3O2S/c1-19(17-27-10-8-26(9-11-27)12-14-30-15-13-29)18-28-21-4-2-3-5-23(21)31-24-7-6-20(25)16-22(24)28/h2-7,16,19,29H,8-15,17-18H2,1H3
InChIKey
CSJGNRAVTRAKFB-UHFFFAOYSA-N
Compound name
2-[2-[4-[3-(2-chlorophenothiazin-10-yl)-2-methylpropyl]piperazin-1-yl]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

461.19037 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.197646 206.7
[M+Na]+ 484.179588 210.6
[M-H]- 460.183094 207.2
[M+NH4]+ 479.224193 213.5
[M+K]+ 500.153528 202.9
[M+H-H2O]+ 444.187630 196.4
[M+HCOO]- 506.188571 205.8
[M+CH3COO]- 520.204221 211.5
[M+Na-2H]- 482.165036 205.5
[M]+ 461.18982142 208.7
[M]- 461.19091858 208.7
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.