CID 135396748

6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C9H11F3O2
SMILES
C1C(CC12CC(C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H11F3O2/c10-9(11,12)6-3-8(4-6)1-5(2-8)7(13)14/h5-6H,1-4H2,(H,13,14)
InChIKey
BXDXXJCIBNYERL-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07112 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.078396 139.8
[M+Na]+ 231.060338 144.6
[M-H]- 207.063844 140.7
[M+NH4]+ 226.104943 146.9
[M+K]+ 247.034278 148.0
[M+H-H2O]+ 191.068380 125.5
[M+HCOO]- 253.069321 152.0
[M+CH3COO]- 267.084971 194.9
[M+Na-2H]- 229.045786 142.6
[M]+ 208.07057142 150.1
[M]- 208.07166858 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.