CID 12310482

109129-68-2

Structural Information

Molecular Formula
C13H11NS
SMILES
C1C2=CC=CC=C2SC3=CC=CC=C3N1
InChI
InChI=1S/C13H11NS/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-8,14H,9H2
InChIKey
GNDBCHFUHBNJPI-UHFFFAOYSA-N
Compound name
5,6-dihydrobenzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

213.06122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06850 143.1
[M+Na]+ 236.05044 150.1
[M-H]- 212.05394 146.9
[M+NH4]+ 231.09504 161.3
[M+K]+ 252.02438 148.6
[M+H-H2O]+ 196.05848 138.4
[M+HCOO]- 258.05942 156.7
[M+CH3COO]- 272.07507 154.6
[M+Na-2H]- 234.03589 150.0
[M]+ 213.06067 139.1
[M]- 213.06177 139.1
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