CID 118989502

3-isopropyl-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C11H11F3O2
SMILES
CC(C)C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H11F3O2/c1-6(2)7-3-8(10(15)16)5-9(4-7)11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKey
CXEKUPCEXHYDHV-UHFFFAOYSA-N
Compound name
3-propan-2-yl-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07112 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07840 145.5
[M+Na]+ 255.06034 153.9
[M-H]- 231.06384 144.4
[M+NH4]+ 250.10494 163.0
[M+K]+ 271.03428 151.2
[M+H-H2O]+ 215.06838 138.0
[M+HCOO]- 277.06932 161.8
[M+CH3COO]- 291.08497 189.9
[M+Na-2H]- 253.04579 147.3
[M]+ 232.07057 141.8
[M]- 232.07167 141.8
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.