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
2
Annotation Hits

0
References

47
Patents

226.04121 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.048486 145.6
[M+Na]+ 249.030428 151.3
[M-H]- 225.033934 146.5
[M+NH4]+ 244.075033 156.1
[M+K]+ 265.004368 151.1
[M+H-H2O]+ 209.038470 133.6
[M+HCOO]- 271.039411 157.1
[M+CH3COO]- 285.055061 192.5
[M+Na-2H]- 247.015876 145.0
[M]+ 226.04066142 153.0
[M]- 226.04175858 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