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

8
Patents

274.08167 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08895 157.8
[M+Na]+ 297.07089 163.9
[M-H]- 273.07439 159.4
[M+NH4]+ 292.11549 173.4
[M+K]+ 313.04483 162.0
[M+H-H2O]+ 257.07893 149.3
[M+HCOO]- 319.07987 170.9
[M+CH3COO]- 333.09552 192.3
[M+Na-2H]- 295.05634 162.1
[M]+ 274.08112 150.8
[M]- 274.08222 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