CID 90376

6,6-dibromopenicillanic acid

Structural Information

Molecular Formula
C8H9Br2NO3S
SMILES
CC1([C@@H](N2[C@H](S1)C(C2=O)(Br)Br)C(=O)O)C
InChI
InChI=1S/C8H9Br2NO3S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1
InChIKey
YLGIIVBDSLVWDR-BBIVZNJYSA-N
Compound name
(2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

175
Patents

356.867 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.87428 151.8
[M+Na]+ 379.85622 142.3
[M+NH4]+ 374.90082 152.3
[M+K]+ 395.83016 149.4
[M-H]- 355.85972 149.0
[M+Na-2H]- 377.84167 150.3
[M]+ 356.86645 148.2
[M]- 356.86755 148.2
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

No patent data available for this compound.