CID 209670

4-methyl-5-(3-dimethylaminopropyl)-4,5-dihydrobenzo(3,2-f)(1,4)thiazepin hydrochloride

Structural Information

Molecular Formula
C17H22N2S2
SMILES
CC1C2=C(SC=C2)SC3=CC=CC=C3N1CCCN(C)C
InChI
InChI=1S/C17H22N2S2/c1-13-14-9-12-20-17(14)21-16-8-5-4-7-15(16)19(13)11-6-10-18(2)3/h4-5,7-9,12-13H,6,10-11H2,1-3H3
InChIKey
QHGOHBDSGZJDLR-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(4-methyl-4H-thieno[2,3-b][1,5]benzothiazepin-5-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12244 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12972 171.3
[M+Na]+ 341.11166 180.9
[M+NH4]+ 336.15626 180.6
[M+K]+ 357.08560 172.5
[M-H]- 317.11516 175.1
[M+Na-2H]- 339.09711 175.3
[M]+ 318.12189 174.8
[M]- 318.12299 174.8
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.