CID 118086184

3-isopropoxy-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C11H11F3O3
SMILES
CC(C)OC1=CC(=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H11F3O3/c1-6(2)17-9-4-7(10(15)16)3-8(5-9)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKey
VMTKWGNIIUGRPN-UHFFFAOYSA-N
Compound name
3-propan-2-yloxy-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

248.06602 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07330 157.3
[M+Na]+ 271.05524 165.1
[M+NH4]+ 266.09984 161.4
[M+K]+ 287.02918 161.6
[M-H]- 247.05874 152.7
[M+Na-2H]- 269.04069 159.2
[M]+ 248.06547 156.7
[M]- 248.06657 156.7
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