CID 374829

10,11-dihydro-11-oxodibenzo[b,f][1,4]thiazepine

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C2C(=C1)C(=O)NC3=CC=CC=C3S2
InChI
InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
InChIKey
RTERDTBXBYNZIS-UHFFFAOYSA-N
Compound name
5H-benzo[b][1,4]benzothiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

367
Patents

227.04048 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04776 146.3
[M+Na]+ 250.02970 154.1
[M-H]- 226.03320 150.5
[M+NH4]+ 245.07430 164.1
[M+K]+ 266.00364 152.9
[M+H-H2O]+ 210.03774 141.5
[M+HCOO]- 272.03868 160.1
[M+CH3COO]- 286.05433 157.9
[M+Na-2H]- 248.01515 152.5
[M]+ 227.03993 143.3
[M]- 227.04103 143.3
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