CID 43488

60816-68-4

Structural Information

Molecular Formula
C17H19ClN2S
SMILES
CNCCCN1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN2S/c1-19-9-4-10-20-12-13-5-2-3-6-16(13)21-17-8-7-14(18)11-15(17)20/h2-3,5-8,11,19H,4,9-10,12H2,1H3
InChIKey
ZSWHVXYGAHSPIC-UHFFFAOYSA-N
Compound name
3-(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.09573 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.103006 170.3
[M+Na]+ 341.084948 178.1
[M-H]- 317.088454 174.8
[M+NH4]+ 336.129553 186.3
[M+K]+ 357.058888 175.6
[M+H-H2O]+ 301.092990 164.1
[M+HCOO]- 363.093931 180.5
[M+CH3COO]- 377.109581 180.5
[M+Na-2H]- 339.070396 174.4
[M]+ 318.09518142 171.1
[M]- 318.09627858 171.1
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.