CID 153797784

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

Structural Information

Molecular Formula
C7H7NO4S
SMILES
C1C=C(N2[C@H](S1)C(C2=O)O)C(=O)O
InChI
InChI=1S/C7H7NO4S/c9-4-5(10)8-3(7(11)12)1-2-13-6(4)8/h1,4,6,9H,2H2,(H,11,12)/t4?,6-/m1/s1
InChIKey
UHIDIKXPCXSSRU-BAFYGKSASA-N
Compound name
(6R)-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

201.00958 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 134.1
[M+Na]+ 223.998798 140.0
[M-H]- 200.002304 134.3
[M+NH4]+ 219.043403 145.3
[M+K]+ 239.972738 141.0
[M+H-H2O]+ 184.006840 123.1
[M+HCOO]- 246.007781 144.8
[M+CH3COO]- 260.023431 181.6
[M+Na-2H]- 221.984246 135.7
[M]+ 201.00903142 142.6
[M]- 201.01012858 142.6
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.