CID 10586481

13745-86-3

Structural Information

Molecular Formula
C13H8ClNS
SMILES
C1=CC=C2C(=C1)C(=NC3=CC=CC=C3S2)Cl
InChI
InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
InChIKey
ZFOZNNFYECYUQB-UHFFFAOYSA-N
Compound name
6-chlorobenzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

245.00659 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01387 147.6
[M+Na]+ 267.99581 158.3
[M-H]- 243.99931 153.2
[M+NH4]+ 263.04041 166.6
[M+K]+ 283.96975 156.3
[M+H-H2O]+ 228.00385 142.9
[M+HCOO]- 290.00479 159.8
[M+CH3COO]- 304.02044 160.4
[M+Na-2H]- 265.98126 154.8
[M]+ 245.00604 148.9
[M]- 245.00714 148.9
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