CID 170454778

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

Structural Information

Molecular Formula
C9H9NO4S
SMILES
C=CC1=C(N2[C@@H](C(C2=O)O)SC1)C(=O)O
InChI
InChI=1S/C9H9NO4S/c1-2-4-3-15-8-6(11)7(12)10(8)5(4)9(13)14/h2,6,8,11H,1,3H2,(H,13,14)/t6?,8-/m1/s1
InChIKey
IBOTVMBBOSDTFS-QFSRMBNQSA-N
Compound name
(6R)-3-ethenyl-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

227.02522 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 142.6
[M+Na]+ 250.014438 148.7
[M-H]- 226.017944 142.8
[M+NH4]+ 245.059043 152.9
[M+K]+ 265.988378 148.6
[M+H-H2O]+ 210.022480 131.5
[M+HCOO]- 272.023421 152.7
[M+CH3COO]- 286.039071 187.9
[M+Na-2H]- 247.999886 142.5
[M]+ 227.02467142 151.4
[M]- 227.02576858 151.4
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.