CID 3070564

86628-23-1

Structural Information

Molecular Formula
C12H13NO3S
SMILES
COC(=O)CC1CNC(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C12H13NO3S/c1-16-11(14)6-8-7-13-12(15)9-4-2-3-5-10(9)17-8/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKey
WZRLKBDLMMMYTG-UHFFFAOYSA-N
Compound name
methyl 2-(5-oxo-3,4-dihydro-2H-1,4-benzothiazepin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.068886 151.6
[M+Na]+ 274.050828 156.6
[M-H]- 250.054334 154.2
[M+NH4]+ 269.095433 167.1
[M+K]+ 290.024768 157.9
[M+H-H2O]+ 234.058870 145.9
[M+HCOO]- 296.059811 163.8
[M+CH3COO]- 310.075461 190.6
[M+Na-2H]- 272.036276 153.4
[M]+ 251.06106142 149.2
[M]- 251.06215858 149.2
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.