CID 171370387

5-[4-(trifluoromethoxy)phenyl]-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula
C14H13F3O4
SMILES
C1C2(CC1(COC2)C(=O)O)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C14H13F3O4/c15-14(16,17)21-10-3-1-9(2-4-10)12-5-13(6-12,11(18)19)8-20-7-12/h1-4H,5-8H2,(H,18,19)
InChIKey
WNAXQWTWXHMEDS-UHFFFAOYSA-N
Compound name
5-[4-(trifluoromethoxy)phenyl]-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0766 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08388 176.0
[M+Na]+ 325.06582 181.5
[M-H]- 301.06932 173.8
[M+NH4]+ 320.11042 190.2
[M+K]+ 341.03976 182.7
[M+H-H2O]+ 285.07386 164.0
[M+HCOO]- 347.07480 182.1
[M+CH3COO]- 361.09045 203.9
[M+Na-2H]- 323.05127 185.6
[M]+ 302.07605 185.0
[M]- 302.07715 185.0
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.