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]+ 192.047756 136.5
[M+Na]+ 214.029698 143.7
[M-H]- 190.033204 139.9
[M+NH4]+ 209.074303 154.7
[M+K]+ 230.003638 144.0
[M+H-H2O]+ 174.037740 131.5
[M+HCOO]- 236.038681 151.1
[M+CH3COO]- 250.054331 148.6
[M+Na-2H]- 212.015146 140.9
[M]+ 191.03993142 133.3
[M]- 191.04102858 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

literature stripe

Patent stripe

patents stripe