CID 167738606

(1s,3r)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluorocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C12H19F2NO4
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@H](CCC1(F)F)C(=O)O
InChI
InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8-6-7(9(16)17)4-5-12(8,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t7-,8+/m0/s1
InChIKey
KRESVZJEYOLMMN-JGVFFNPUSA-N
Compound name
cis-(1S,3R)-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1282 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.135476 160.0
[M+Na]+ 302.117418 165.2
[M-H]- 278.120924 159.1
[M+NH4]+ 297.162023 177.1
[M+K]+ 318.091358 164.4
[M+H-H2O]+ 262.125460 154.1
[M+HCOO]- 324.126401 174.4
[M+CH3COO]- 338.142051 197.9
[M+Na-2H]- 300.102866 161.2
[M]+ 279.12765142 155.3
[M]- 279.12874858 155.3
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.