CID 170913008

2954744-64-8

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]+ 247.057656 148.2
[M+Na]+ 269.039598 155.0
[M-H]- 245.043104 150.6
[M+NH4]+ 264.084203 158.9
[M+K]+ 285.013538 156.6
[M+H-H2O]+ 229.047640 135.9
[M+HCOO]- 291.048581 163.1
[M+CH3COO]- 305.064231 190.8
[M+Na-2H]- 267.025046 153.5
[M]+ 246.04983142 153.0
[M]- 246.05092858 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.