CID 177800230

2-cyano-6,6-difluorospiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C9H9F2NO2
SMILES
C1C2(CC1(C#N)C(=O)O)CC(C2)(F)F
InChI
InChI=1S/C9H9F2NO2/c10-9(11)3-7(4-9)1-8(2-7,5-12)6(13)14/h1-4H2,(H,13,14)
InChIKey
BZEBKDYJDCKTPG-UHFFFAOYSA-N
Compound name
6-cyano-2,2-difluorospiro[3.3]heptane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.06013 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.067406 134.8
[M+Na]+ 224.049348 142.6
[M-H]- 200.052854 138.0
[M+NH4]+ 219.093953 144.9
[M+K]+ 240.023288 145.7
[M+H-H2O]+ 184.057390 119.1
[M+HCOO]- 246.058331 147.3
[M+CH3COO]- 260.073981 203.8
[M+Na-2H]- 222.034796 139.9
[M]+ 201.05958142 142.2
[M]- 201.06067858 142.2
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.