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

23
Patents

193.05614 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.063416 137.6
[M+Na]+ 216.045358 143.7
[M-H]- 192.048864 140.6
[M+NH4]+ 211.089963 155.6
[M+K]+ 232.019298 144.2
[M+H-H2O]+ 176.053400 132.5
[M+HCOO]- 238.054341 150.9
[M+CH3COO]- 252.069991 149.2
[M+Na-2H]- 214.030806 141.1
[M]+ 193.05559142 133.1
[M]- 193.05668858 133.1
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