CID 96471

53454-43-6

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1CSC2=CC=CC=C2NC1=O
InChI
InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
VNUDPFLTWOKTKQ-UHFFFAOYSA-N
Compound name
3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

353
Patents

179.04048 Da
Monoisotopic Mass

1.3
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