CID 201696

10-(3-(4-methyl-4,7-epoxyhexahydroisoindolin-2-yl)propyl)phenothiazine hydrochloride

Structural Information

Molecular Formula
C24H28N2OS
SMILES
CC12CCC(O1)C3C2CN(C3)CCCN4C5=CC=CC=C5SC6=CC=CC=C64
InChI
InChI=1S/C24H28N2OS/c1-24-12-11-21(27-24)17-15-25(16-18(17)24)13-6-14-26-19-7-2-4-9-22(19)28-23-10-5-3-8-20(23)26/h2-5,7-10,17-18,21H,6,11-16H2,1H3
InChIKey
WZQPVAGMCPVVTL-UHFFFAOYSA-N
Compound name
7-methyl-2-(3-phenothiazin-10-ylpropyl)-3,3a,4,5,6,7a-hexahydro-1H-4,7-epoxyisoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.19223 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19951 191.8
[M+Na]+ 415.18145 200.1
[M-H]- 391.18495 198.3
[M+NH4]+ 410.22605 211.9
[M+K]+ 431.15539 194.8
[M+H-H2O]+ 375.18949 185.7
[M+HCOO]- 437.19043 199.6
[M+CH3COO]- 451.20608 201.1
[M+Na-2H]- 413.16690 188.8
[M]+ 392.19168 194.7
[M]- 392.19278 194.7
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.