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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.