CID 3070568

Brn 4512307

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]+ 286.02992 156.2
[M+Na]+ 308.01186 166.4
[M+NH4]+ 303.05646 163.2
[M+K]+ 323.98580 160.2
[M-H]- 284.01536 156.8
[M+Na-2H]- 305.99731 159.7
[M]+ 285.02209 158.4
[M]- 285.02319 158.4
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.