CID 3070565

Brn 4501131

Structural Information

Molecular Formula
C12H12ClNO3S
SMILES
COC(=O)CC1CNC(=O)C2=C(S1)C=CC(=C2)Cl
InChI
InChI=1S/C12H12ClNO3S/c1-17-11(15)5-8-6-14-12(16)9-4-7(13)2-3-10(9)18-8/h2-4,8H,5-6H2,1H3,(H,14,16)
InChIKey
AEWHSKXJTFOWBS-UHFFFAOYSA-N
Compound name
methyl 2-(7-chloro-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

285.02264 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.02992 155.7
[M+Na]+ 308.01186 162.8
[M-H]- 284.01536 158.6
[M+NH4]+ 303.05646 171.2
[M+K]+ 323.98580 162.9
[M+H-H2O]+ 268.01990 150.5
[M+HCOO]- 330.02084 163.9
[M+CH3COO]- 344.03649 195.2
[M+Na-2H]- 305.99731 156.8
[M]+ 285.02209 155.5
[M]- 285.02319 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.