CID 2728636

96680-77-2

Structural Information

Molecular Formula
C10H11NOS
SMILES
CC1CC(=O)NC2=CC=CC=C2S1
InChI
InChI=1S/C10H11NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
InChIKey
CXASIAXPOQHFJJ-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

21
Patents

193.05614 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06342 138.0
[M+Na]+ 216.04536 148.7
[M+NH4]+ 211.08996 146.6
[M+K]+ 232.01930 141.9
[M-H]- 192.04886 140.0
[M+Na-2H]- 214.03081 143.3
[M]+ 193.05559 140.6
[M]- 193.05669 140.6
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