CID 5227098

2,3,4,5-tetrahydro-1,4-benzothiazepin-5-one

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1CSC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C9H9NOS/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
FSBGEQZKWJSKIW-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,4-benzothiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

179.04048 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 133.7
[M+Na]+ 202.02970 139.4
[M-H]- 178.03320 136.4
[M+NH4]+ 197.07430 151.9
[M+K]+ 218.00364 140.0
[M+H-H2O]+ 162.03774 128.6
[M+HCOO]- 224.03868 147.3
[M+CH3COO]- 238.05433 145.3
[M+Na-2H]- 200.01515 138.3
[M]+ 179.03993 128.5
[M]- 179.04103 128.5
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