CID 124527003

Rac-(1r,2r)-1-{[(tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C10H14F3NO4
SMILES
CC(C)(C)OC(=O)N[C@@]1(C[C@H]1C(F)(F)F)C(=O)O
InChI
InChI=1S/C10H14F3NO4/c1-8(2,3)18-7(17)14-9(6(15)16)4-5(9)10(11,12)13/h5H,4H2,1-3H3,(H,14,17)(H,15,16)/t5-,9-/m1/s1
InChIKey
KJGSUQDOMSXKIH-MLUIRONXSA-N
Compound name
(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09478 148.6
[M+Na]+ 292.07672 157.2
[M-H]- 268.08022 148.4
[M+NH4]+ 287.12132 161.5
[M+K]+ 308.05066 155.4
[M+H-H2O]+ 252.08476 142.9
[M+HCOO]- 314.08570 163.8
[M+CH3COO]- 328.10135 197.6
[M+Na-2H]- 290.06217 153.1
[M]+ 269.08695 149.2
[M]- 269.08805 149.2
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.