CID 167721189

2-{6,6-difluorospiro[3.3]heptan-2-yl}acetic acid

Structural Information

Molecular Formula
C9H12F2O2
SMILES
C1C(CC12CC(C2)(F)F)CC(=O)O
InChI
InChI=1S/C9H12F2O2/c10-9(11)4-8(5-9)2-6(3-8)1-7(12)13/h6H,1-5H2,(H,12,13)
InChIKey
DQRUVEQKNIWBNV-UHFFFAOYSA-N
Compound name
2-(2,2-difluorospiro[3.3]heptan-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.08054 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08782 137.8
[M+Na]+ 213.06976 143.0
[M-H]- 189.07326 140.1
[M+NH4]+ 208.11436 147.3
[M+K]+ 229.04370 146.2
[M+H-H2O]+ 173.07780 125.3
[M+HCOO]- 235.07874 152.3
[M+CH3COO]- 249.09439 192.5
[M+Na-2H]- 211.05521 141.4
[M]+ 190.07999 150.1
[M]- 190.08109 150.1
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.