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

1263
Patents

211.04558 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05286 142.3
[M+Na]+ 234.03480 150.8
[M-H]- 210.03830 147.9
[M+NH4]+ 229.07940 161.4
[M+K]+ 250.00874 149.9
[M+H-H2O]+ 194.04284 137.4
[M+HCOO]- 256.04378 158.7
[M+CH3COO]- 270.05943 155.0
[M+Na-2H]- 232.02025 150.4
[M]+ 211.04503 141.3
[M]- 211.04613 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.