CID 358939

1,5-benzothiazepin-4(5h)-one

Structural Information

Molecular Formula
C9H7NOS
SMILES
C1=CC=C2C(=C1)NC(=O)C=CS2
InChI
InChI=1S/C9H7NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-6H,(H,10,11)
InChIKey
PPQXADXGECUTFI-UHFFFAOYSA-N
Compound name
5H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

382
Patents

177.02484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 132.6
[M+Na]+ 200.01406 139.4
[M-H]- 176.01756 135.7
[M+NH4]+ 195.05866 151.0
[M+K]+ 215.98800 139.8
[M+H-H2O]+ 160.02210 127.6
[M+HCOO]- 222.02304 147.6
[M+CH3COO]- 236.03869 144.8
[M+Na-2H]- 197.99951 138.1
[M]+ 177.02429 128.7
[M]- 177.02539 128.7
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