CID 374829

3159-07-7

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
2
Annotation Hits

8
References

388
Patents

227.04048 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.047756 146.3
[M+Na]+ 250.029698 154.1
[M-H]- 226.033204 150.5
[M+NH4]+ 245.074303 164.1
[M+K]+ 266.003638 152.9
[M+H-H2O]+ 210.037740 141.5
[M+HCOO]- 272.038681 160.1
[M+CH3COO]- 286.054331 157.9
[M+Na-2H]- 248.015146 152.5
[M]+ 227.03993142 143.3
[M]- 227.04102858 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