CID 43119056

1035261-84-7

Structural Information

Molecular Formula
C13H13F3O3
SMILES
C1COCCC1(C2=CC(=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H13F3O3/c14-13(15,16)10-3-1-2-9(8-10)12(11(17)18)4-6-19-7-5-12/h1-3,8H,4-7H2,(H,17,18)
InChIKey
CKZJJQRWWKDAHA-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)phenyl]oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

274.08167 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.088946 157.8
[M+Na]+ 297.070888 163.9
[M-H]- 273.074394 159.4
[M+NH4]+ 292.115493 173.4
[M+K]+ 313.044828 162.0
[M+H-H2O]+ 257.078930 149.3
[M+HCOO]- 319.079871 170.9
[M+CH3COO]- 333.095521 192.3
[M+Na-2H]- 295.056336 162.1
[M]+ 274.08112142 150.8
[M]- 274.08221858 150.8
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