CID 65754

Brobactam

Structural Information

Molecular Formula
C8H10BrNO3S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)Br)C(=O)O)C
InChI
InChI=1S/C8H10BrNO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChIKey
DAVPSCAAXXVSFU-ALEPSDHESA-N
Compound name
(2S,5R,6R)-6-bromo-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

21
References

275
Patents

278.95648 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.96376 145.9
[M+Na]+ 301.94570 141.9
[M+NH4]+ 296.99030 147.4
[M+K]+ 317.91964 144.5
[M-H]- 277.94920 141.2
[M+Na-2H]- 299.93115 143.1
[M]+ 278.95593 142.0
[M]- 278.95703 142.0
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