CID 124527000

2137763-16-5

Structural Information

Molecular Formula
C12H16F3NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@]2(C[C@@]2(C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H16F3NO4/c1-9(2,3)20-8(19)16-5-10(7(17)18)4-11(10,6-16)12(13,14)15/h4-6H2,1-3H3,(H,17,18)/t10-,11-/m0/s1
InChIKey
BQIBSJZJPSLICJ-QWRGUYRKSA-N
Compound name
(1S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.10315 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11043 161.6
[M+Na]+ 318.09237 171.2
[M-H]- 294.09587 160.6
[M+NH4]+ 313.13697 176.8
[M+K]+ 334.06631 169.1
[M+H-H2O]+ 278.10041 157.2
[M+HCOO]- 340.10135 172.2
[M+CH3COO]- 354.11700 198.6
[M+Na-2H]- 316.07782 166.0
[M]+ 295.10260 162.8
[M]- 295.10370 162.8
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.