CID 6998927

53994-69-7

Structural Information

Molecular Formula
C7H7ClN2O3S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)Cl
InChI
InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1
InChIKey
OQSAFIZCBAZPMY-AWFVSMACSA-N
Compound name
(6R,7R)-7-amino-3-chloro-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

1
References

18
Patents

233.98659 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.99387 141.7
[M+Na]+ 256.97581 147.2
[M+NH4]+ 252.02041 145.1
[M+K]+ 272.94975 143.6
[M-H]- 232.97931 138.8
[M+Na-2H]- 254.96126 141.0
[M]+ 233.98604 140.8
[M]- 233.98714 140.8
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