CID 3070568

86628-27-5

Structural Information

Molecular Formula
C12H12ClNO3S
SMILES
COC(=O)CC1CC(=O)NC2=C(S1)C=CC(=C2)Cl
InChI
InChI=1S/C12H12ClNO3S/c1-17-12(16)6-8-5-11(15)14-9-4-7(13)2-3-10(9)18-8/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKey
WWBLDVHGGDBNMS-UHFFFAOYSA-N
Compound name
methyl 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.02264 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.029916 155.7
[M+Na]+ 308.011858 162.8
[M-H]- 284.015364 158.6
[M+NH4]+ 303.056463 171.2
[M+K]+ 323.985798 162.9
[M+H-H2O]+ 268.019900 150.5
[M+HCOO]- 330.020841 163.9
[M+CH3COO]- 344.036491 195.2
[M+Na-2H]- 305.997306 156.8
[M]+ 285.02209142 155.5
[M]- 285.02318858 155.5
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.