CID 7280824

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

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

37
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 145.6
[M+Na]+ 249.03043 151.3
[M-H]- 225.03393 146.5
[M+NH4]+ 244.07503 156.1
[M+K]+ 265.00437 151.1
[M+H-H2O]+ 209.03847 133.6
[M+HCOO]- 271.03941 157.1
[M+CH3COO]- 285.05506 192.5
[M+Na-2H]- 247.01588 145.0
[M]+ 226.04066 153.0
[M]- 226.04176 153.0
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