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

literature stripe

Patent stripe

patents stripe