CID 86767375

4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

232.07112 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.078396 145.8
[M+Na]+ 255.060338 154.0
[M-H]- 231.063844 144.6
[M+NH4]+ 250.104943 163.2
[M+K]+ 271.034278 151.3
[M+H-H2O]+ 215.068380 138.6
[M+HCOO]- 277.069321 161.5
[M+CH3COO]- 291.084971 188.3
[M+Na-2H]- 253.045786 150.4
[M]+ 232.07057142 141.8
[M]- 232.07166858 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

patents stripe