CID 165605000

5-(trifluoromethyl)spiro[2.3]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C8H9F3O2
SMILES
C1CC12CC(C2)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H9F3O2/c9-8(10,11)7(5(12)13)3-6(4-7)1-2-6/h1-4H2,(H,12,13)
InChIKey
LGDXJQNHGZILAQ-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)spiro[2.3]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.05547 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.062746 136.7
[M+Na]+ 217.044688 145.3
[M-H]- 193.048194 138.9
[M+NH4]+ 212.089293 148.6
[M+K]+ 233.018628 146.4
[M+H-H2O]+ 177.052730 127.5
[M+HCOO]- 239.053671 151.4
[M+CH3COO]- 253.069321 185.2
[M+Na-2H]- 215.030136 143.0
[M]+ 194.05492142 142.7
[M]- 194.05601858 142.7
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.