CID 66579101

Dibenzothiazepine

Structural Information

Molecular Formula
C13H9NS
SMILES
C1=CC=C2C(=C1)C=NSC3=CC=CC=C23
InChI
InChI=1S/C13H9NS/c1-2-6-11-10(5-1)9-14-15-13-8-4-3-7-12(11)13/h1-9H
InChIKey
YAZBBWJDISBOAL-UHFFFAOYSA-N
Compound name
benzo[d][1,2]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1268
Patents

211.04558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.052856 142.3
[M+Na]+ 234.034798 150.8
[M-H]- 210.038304 147.9
[M+NH4]+ 229.079403 161.4
[M+K]+ 250.008738 149.9
[M+H-H2O]+ 194.042840 137.4
[M+HCOO]- 256.043781 158.7
[M+CH3COO]- 270.059431 155.0
[M+Na-2H]- 232.020246 150.4
[M]+ 211.04503142 141.3
[M]- 211.04612858 141.3
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