CID 65714

Spiclomazine

Structural Information

Molecular Formula
C22H24ClN3OS2
SMILES
C1CN(CCC12NC(=O)CS2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27)
InChIKey
CFOYBMUYCBSDAL-UHFFFAOYSA-N
Compound name
8-[3-(2-chlorophenothiazin-10-yl)propyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9
References

670
Patents

445.10492 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.112196 196.5
[M+Na]+ 468.094138 204.1
[M-H]- 444.097644 199.6
[M+NH4]+ 463.138743 208.8
[M+K]+ 484.068078 195.2
[M+H-H2O]+ 428.102180 188.9
[M+HCOO]- 490.103121 192.7
[M+CH3COO]- 504.118771 202.9
[M+Na-2H]- 466.079586 195.6
[M]+ 445.10437142 195.1
[M]- 445.10546858 195.1
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