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

20
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 139.3
[M+Na]+ 256.97581 146.4
[M-H]- 232.97931 140.4
[M+NH4]+ 252.02041 150.5
[M+K]+ 272.94975 145.6
[M+H-H2O]+ 216.98385 128.9
[M+HCOO]- 278.98479 147.1
[M+CH3COO]- 293.00044 191.1
[M+Na-2H]- 254.96126 139.7
[M]+ 233.98604 148.5
[M]- 233.98714 148.5
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