CID 44913

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

Structural Information

Molecular Formula
C10H9NOS
SMILES
CC1=CC(=O)NC2=CC=CC=C2S1
InChI
InChI=1S/C10H9NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-6H,1H3,(H,11,12)
InChIKey
XMCREDZXYDRQBF-UHFFFAOYSA-N
Compound name
2-methyl-5H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

8
Patents

191.04048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.04776 136.5
[M+Na]+ 214.02970 143.7
[M-H]- 190.03320 139.9
[M+NH4]+ 209.07430 154.7
[M+K]+ 230.00364 144.0
[M+H-H2O]+ 174.03774 131.5
[M+HCOO]- 236.03868 151.1
[M+CH3COO]- 250.05433 148.6
[M+Na-2H]- 212.01515 140.9
[M]+ 191.03993 133.3
[M]- 191.04103 133.3
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.