CID 6762

Thiopropazate

Structural Information

Molecular Formula
C23H28ClN3O2S
SMILES
CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
InChIKey
AIUHRQHVWSUTGJ-UHFFFAOYSA-N
Compound name
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

2116
Patents

445.1591 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16638 204.7
[M+Na]+ 468.14832 218.9
[M+NH4]+ 463.19292 212.7
[M+K]+ 484.12226 207.3
[M-H]- 444.15182 208.6
[M+Na-2H]- 466.13377 209.5
[M]+ 445.15855 208.6
[M]- 445.15965 208.6
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