CID 10977679

M8ouc6r993

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
COCC1=C(N2[C@H]([C@H](C2=O)N)SC1)C(=O)O
InChI
InChI=1S/C9H12N2O4S/c1-15-2-4-3-16-8-5(10)7(12)11(8)6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5-,8-/m0/s1
InChIKey
BDSDFCVDQUGOFB-XNCJUZBTSA-N
Compound name
(6S,7S)-7-amino-3-(methoxymethyl)-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

23
References

0
Patents

244.05177 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 152.1
[M+Na]+ 267.04099 155.7
[M+NH4]+ 262.08559 154.2
[M+K]+ 283.01493 152.9
[M-H]- 243.04449 148.5
[M+Na-2H]- 265.02644 149.9
[M]+ 244.05122 150.3
[M]- 244.05232 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.