CID 1427720

6,6-dibromopenicillanic acid sulfone

Structural Information

Molecular Formula
C8H9Br2NO5S
SMILES
CC1([C@@H](N2[C@H](S1(=O)=O)C(C2=O)(Br)Br)C(=O)O)C
InChI
InChI=1S/C8H9Br2NO5S/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)17(7,15)16/h3,6H,1-2H3,(H,12,13)/t3-,6+/m0/s1
InChIKey
DZYBRGUNKNPEKM-BBIVZNJYSA-N
Compound name
(2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

87
Patents

388.8568 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.86408 122.6
[M+Na]+ 411.84602 134.4
[M-H]- 387.84952 128.7
[M+NH4]+ 406.89062 139.7
[M+K]+ 427.81996 122.0
[M+H-H2O]+ 371.85406 131.3
[M+HCOO]- 433.85500 131.1
[M+CH3COO]- 447.87065 213.0
[M+Na-2H]- 409.83147 130.3
[M]+ 388.85625 166.3
[M]- 388.85735 166.3
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