CID 167742361

Rac-(1r,5s,6r)-6-bromo-3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

Structural Information

Molecular Formula
C11H16BrNO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C(=O)O)Br
InChI
InChI=1S/C11H16BrNO4/c1-10(2,3)17-9(16)13-4-6-7(5-13)11(6,12)8(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)/t6-,7+,11?
InChIKey
AQDIKXPEYVVIDE-NIAPBFKXSA-N
Compound name
(1R,5S)-6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.02628 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03356 165.7
[M+Na]+ 328.01550 178.6
[M-H]- 304.01900 171.1
[M+NH4]+ 323.06010 182.8
[M+K]+ 343.98944 167.5
[M+H-H2O]+ 288.02354 167.6
[M+HCOO]- 350.02448 179.6
[M+CH3COO]- 364.04013 198.8
[M+Na-2H]- 326.00095 169.6
[M]+ 305.02573 187.8
[M]- 305.02683 187.8
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.