CID 118086184

1369936-05-9

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]+ 249.073296 148.7
[M+Na]+ 271.055238 157.0
[M-H]- 247.058744 147.5
[M+NH4]+ 266.099843 165.5
[M+K]+ 287.029178 154.9
[M+H-H2O]+ 231.063280 141.0
[M+HCOO]- 293.064221 165.2
[M+CH3COO]- 307.079871 191.9
[M+Na-2H]- 269.040686 150.6
[M]+ 248.06547142 146.5
[M]- 248.06656858 146.5
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