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]+ 191.087816 137.8
[M+Na]+ 213.069758 143.0
[M-H]- 189.073264 140.1
[M+NH4]+ 208.114363 147.3
[M+K]+ 229.043698 146.2
[M+H-H2O]+ 173.077800 125.3
[M+HCOO]- 235.078741 152.3
[M+CH3COO]- 249.094391 192.5
[M+Na-2H]- 211.055206 141.4
[M]+ 190.07999142 150.1
[M]- 190.08108858 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.