CID 3070564

Brn 4486042

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]+ 252.06889 151.6
[M+Na]+ 274.05083 156.6
[M-H]- 250.05433 154.2
[M+NH4]+ 269.09543 167.1
[M+K]+ 290.02477 157.9
[M+H-H2O]+ 234.05887 145.9
[M+HCOO]- 296.05981 163.8
[M+CH3COO]- 310.07546 190.6
[M+Na-2H]- 272.03628 153.4
[M]+ 251.06106 149.2
[M]- 251.06216 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.