CID 167742237

1-cyano-3,3-difluorocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C6H5F2NO2
SMILES
C1C(CC1(F)F)(C#N)C(=O)O
InChI
InChI=1S/C6H5F2NO2/c7-6(8)1-5(2-6,3-9)4(10)11/h1-2H2,(H,10,11)
InChIKey
NDWIHLWZNLOVTE-UHFFFAOYSA-N
Compound name
1-cyano-3,3-difluorocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.02884 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.03612 125.4
[M+Na]+ 184.01806 134.9
[M-H]- 160.02156 126.6
[M+NH4]+ 179.06266 141.3
[M+K]+ 199.99200 136.4
[M+H-H2O]+ 144.02610 111.2
[M+HCOO]- 206.02704 141.0
[M+CH3COO]- 220.04269 189.6
[M+Na-2H]- 182.00351 131.1
[M]+ 161.02829 125.7
[M]- 161.02939 125.7
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.