CID 136574238

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

Structural Information

Molecular Formula
C9H11F3O2
SMILES
C1CC2(C1)CC(C2)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H11F3O2/c10-9(11,12)8(6(13)14)4-7(5-8)2-1-3-7/h1-5H2,(H,13,14)
InChIKey
NAWSYIZPFCWINZ-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

208.07112 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.078396 143.0
[M+Na]+ 231.060338 148.0
[M-H]- 207.063844 144.1
[M+NH4]+ 226.104943 151.7
[M+K]+ 247.034278 151.2
[M+H-H2O]+ 191.068380 130.1
[M+HCOO]- 253.069321 155.2
[M+CH3COO]- 267.084971 193.6
[M+Na-2H]- 229.045786 147.2
[M]+ 208.07057142 153.4
[M]- 208.07166858 153.4
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

patents stripe