CID 125512387

2092829-66-6

Structural Information

Molecular Formula
C10H8ClNO3S
SMILES
C1CSC2=C(C=C(C(=C2)Cl)C(=O)O)NC1=O
InChI
InChI=1S/C10H8ClNO3S/c11-6-4-8-7(3-5(6)10(14)15)12-9(13)1-2-16-8/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKey
OOFSUMZJSWWOKI-UHFFFAOYSA-N
Compound name
8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.99133 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.99861 147.6
[M+Na]+ 279.98055 157.6
[M+NH4]+ 275.02515 154.6
[M+K]+ 295.95449 152.2
[M-H]- 255.98405 147.7
[M+Na-2H]- 277.96600 151.1
[M]+ 256.99078 149.6
[M]- 256.99188 149.6
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.