CID 154878693

Rac-(1r,3s,4r)-2-[(tert-butoxy)carbonyl]-1-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Structural Information

Molecular Formula
C12H18FNO4
SMILES
CC(C)(C)OC(=O)N1[C@@H]([C@@H]2CC[C@]1(C2)F)C(=O)O
InChI
InChI=1S/C12H18FNO4/c1-11(2,3)18-10(17)14-8(9(15)16)7-4-5-12(14,13)6-7/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,12+/m1/s1
InChIKey
NQJOEWICTGZSNF-LWINAJNOSA-N
Compound name
(1R,3S,4R)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.12198 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12926 159.5
[M+Na]+ 282.11120 166.8
[M-H]- 258.11470 158.7
[M+NH4]+ 277.15580 181.7
[M+K]+ 298.08514 165.5
[M+H-H2O]+ 242.11924 155.8
[M+HCOO]- 304.12018 173.6
[M+CH3COO]- 318.13583 191.6
[M+Na-2H]- 280.09665 160.7
[M]+ 259.12143 159.5
[M]- 259.12253 159.5
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.