CID 7280824

79349-82-9

Structural Information

Molecular Formula
C9H10N2O3S
SMILES
C=CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
InChI
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1
InChIKey
GQLGFBRMCCVQLU-SVGQVSJJSA-N
Compound name
(6R,7R)-7-amino-3-ethenyl-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

73
Patents

226.04121 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04849 148.5
[M+Na]+ 249.03043 152.7
[M+NH4]+ 244.07503 151.0
[M+K]+ 265.00437 149.2
[M-H]- 225.03393 145.2
[M+Na-2H]- 247.01588 146.7
[M]+ 226.04066 147.0
[M]- 226.04176 147.0
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

patents stripe