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

207
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 125.4
[M+Na]+ 379.85622 136.6
[M-H]- 355.85972 131.3
[M+NH4]+ 374.90082 142.2
[M+K]+ 395.83016 124.0
[M+H-H2O]+ 339.86426 132.8
[M+HCOO]- 401.86520 133.6
[M+CH3COO]- 415.88085 210.1
[M+Na-2H]- 377.84167 131.4
[M]+ 356.86645 167.3
[M]- 356.86755 167.3
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