CID 39526

Azaclorzine

Structural Information

Molecular Formula
C22H24ClN3OS
SMILES
C1CC2CN(CCN2C1)CCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C22H24ClN3OS/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24/h1-2,5-8,14,17H,3-4,9-13,15H2
InChIKey
ZQTOZLYOIRKCPL-UHFFFAOYSA-N
Compound name
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

77
References

630
Patents

413.13287 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14015 194.9
[M+Na]+ 436.12209 209.0
[M+NH4]+ 431.16669 204.6
[M+K]+ 452.09603 199.1
[M-H]- 412.12559 199.4
[M+Na-2H]- 434.10754 199.0
[M]+ 413.13232 199.0
[M]- 413.13342 199.0
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

patents stripe