CID 170913008

3-[2-(trifluoromethyl)oxetan-2-yl]benzoic acid

Structural Information

Molecular Formula
C11H9F3O3
SMILES
C1COC1(C2=CC=CC(=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)10(4-5-17-10)8-3-1-2-7(6-8)9(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKey
VAUMMTUJBAPQNR-UHFFFAOYSA-N
Compound name
3-[2-(trifluoromethyl)oxetan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.05038 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05766 148.2
[M+Na]+ 269.03960 155.0
[M-H]- 245.04310 150.6
[M+NH4]+ 264.08420 158.9
[M+K]+ 285.01354 156.6
[M+H-H2O]+ 229.04764 135.9
[M+HCOO]- 291.04858 163.1
[M+CH3COO]- 305.06423 190.8
[M+Na-2H]- 267.02505 153.5
[M]+ 246.04983 153.0
[M]- 246.05093 153.0
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.