CID 138006920

2243514-08-9

Structural Information

Molecular Formula
C13H21F2NO4
SMILES
CC(C)(C)OC(=O)NC1CCC(CCC1(F)F)C(=O)O
InChI
InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(19)16-9-5-4-8(10(17)18)6-7-13(9,14)15/h8-9H,4-7H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
OWWIJIWLMHEECC-UHFFFAOYSA-N
Compound name
4,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.14386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15114 155.4
[M+Na]+ 316.13308 158.2
[M-H]- 292.13658 155.7
[M+NH4]+ 311.17768 170.7
[M+K]+ 332.10702 162.2
[M+H-H2O]+ 276.14112 149.5
[M+HCOO]- 338.14206 169.1
[M+CH3COO]- 352.15771 201.5
[M+Na-2H]- 314.11853 156.4
[M]+ 293.14331 148.1
[M]- 293.14441 148.1
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.