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
(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]+ 280.13548 160.0
[M+Na]+ 302.11742 165.2
[M-H]- 278.12092 159.1
[M+NH4]+ 297.16202 177.1
[M+K]+ 318.09136 164.4
[M+H-H2O]+ 262.12546 154.1
[M+HCOO]- 324.12640 174.4
[M+CH3COO]- 338.14205 197.9
[M+Na-2H]- 300.10287 161.2
[M]+ 279.12765 155.3
[M]- 279.12875 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.