CID 13120879

3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C10H13NO4S2
SMILES
CCSC1=C(N2C(S1)C(C2=O)C(C)O)C(=O)O
InChI
InChI=1S/C10H13NO4S2/c1-3-16-10-6(9(14)15)11-7(13)5(4(2)12)8(11)17-10/h4-5,8,12H,3H2,1-2H3,(H,14,15)
InChIKey
LDVDKTLZRGWFID-UHFFFAOYSA-N
Compound name
3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0286 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.035876 154.0
[M+Na]+ 298.017818 158.4
[M-H]- 274.021324 153.6
[M+NH4]+ 293.062423 164.1
[M+K]+ 313.991758 158.1
[M+H-H2O]+ 258.025860 143.2
[M+HCOO]- 320.026801 158.8
[M+CH3COO]- 334.042451 196.5
[M+Na-2H]- 296.003266 149.5
[M]+ 275.02805142 165.9
[M]- 275.02914858 165.9
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.