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

1
Patents

318.09573 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10301 170.3
[M+Na]+ 341.08495 178.1
[M-H]- 317.08845 174.8
[M+NH4]+ 336.12955 186.3
[M+K]+ 357.05889 175.6
[M+H-H2O]+ 301.09299 164.1
[M+HCOO]- 363.09393 180.5
[M+CH3COO]- 377.10958 180.5
[M+Na-2H]- 339.07040 174.4
[M]+ 318.09518 171.1
[M]- 318.09628 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.