CID 227815

Nsc19918

Structural Information

Molecular Formula
C17H15NO2S
SMILES
CC(=O)N1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3
InChI
InChI=1S/C17H15NO2S/c1-12(19)18-14-9-5-6-10-15(14)21-16(11-17(18)20)13-7-3-2-4-8-13/h2-10,16H,11H2,1H3
InChIKey
USUHRZZSPCYSGL-UHFFFAOYSA-N
Compound name
5-acetyl-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.08234 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08962 167.2
[M+Na]+ 320.07156 173.2
[M-H]- 296.07506 174.2
[M+NH4]+ 315.11616 181.5
[M+K]+ 336.04550 173.1
[M+H-H2O]+ 280.07960 160.5
[M+HCOO]- 342.08054 180.5
[M+CH3COO]- 356.09619 177.5
[M+Na-2H]- 318.05701 168.4
[M]+ 297.08179 164.7
[M]- 297.08289 164.7
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.