CID 76558

Dtxsid00953209

Structural Information

Molecular Formula
C21H26ClN3OS
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C(=CC=C4)Cl)CCO
InChI
InChI=1S/C21H26ClN3OS/c22-17-5-3-8-20-21(17)25(18-6-1-2-7-19(18)27-20)10-4-9-23-11-13-24(14-12-23)15-16-26/h1-3,5-8,26H,4,9-16H2
InChIKey
JAITWZLSHQHHLV-UHFFFAOYSA-N
Compound name
2-[4-[3-(1-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1485 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.155776 192.2
[M+Na]+ 426.137718 198.3
[M-H]- 402.141224 193.3
[M+NH4]+ 421.182323 201.7
[M+K]+ 442.111658 189.8
[M+H-H2O]+ 386.145760 182.4
[M+HCOO]- 448.146701 193.3
[M+CH3COO]- 462.162351 198.7
[M+Na-2H]- 424.123166 193.0
[M]+ 403.14795142 192.5
[M]- 403.14904858 192.5
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.