CID 170454175

(6r)-3-chloro-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C7H6ClNO4S
SMILES
C1C(=C(N2[C@H](S1)C(C2=O)O)C(=O)O)Cl
InChI
InChI=1S/C7H6ClNO4S/c8-2-1-14-6-4(10)5(11)9(6)3(2)7(12)13/h4,6,10H,1H2,(H,12,13)/t4?,6-/m1/s1
InChIKey
AUTCUPYATGOXMI-BAFYGKSASA-N
Compound name
(6R)-3-chloro-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.97061 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.977886 135.4
[M+Na]+ 257.959828 142.9
[M-H]- 233.963334 136.0
[M+NH4]+ 253.004433 146.6
[M+K]+ 273.933768 142.3
[M+H-H2O]+ 217.967870 126.0
[M+HCOO]- 279.968811 141.9
[M+CH3COO]- 293.984461 186.5
[M+Na-2H]- 255.945276 136.5
[M]+ 234.97006142 146.1
[M]- 234.97115858 146.1
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.