CID 62739400

3-{[4-(trifluoromethyl)phenyl]methyl}oxolane-3-carboxylic acid

Structural Information

Molecular Formula
C13H13F3O3
SMILES
C1COCC1(CC2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H13F3O3/c14-13(15,16)10-3-1-9(2-4-10)7-12(11(17)18)5-6-19-8-12/h1-4H,5-8H2,(H,17,18)
InChIKey
VEJUUPQZBSPJHP-UHFFFAOYSA-N
Compound name
3-[[4-(trifluoromethyl)phenyl]methyl]oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.08167 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08895 156.9
[M+Na]+ 297.07089 163.9
[M-H]- 273.07439 158.9
[M+NH4]+ 292.11549 174.5
[M+K]+ 313.04483 161.8
[M+H-H2O]+ 257.07893 149.4
[M+HCOO]- 319.07987 172.2
[M+CH3COO]- 333.09552 191.7
[M+Na-2H]- 295.05634 160.1
[M]+ 274.08112 152.1
[M]- 274.08222 152.1
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.