CID 165683439

2-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C13H17FO2
SMILES
CC1=CC(=C(C=C1)C(C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C13H17FO2/c1-8-5-6-9(10(14)7-8)11(12(15)16)13(2,3)4/h5-7,11H,1-4H3,(H,15,16)
InChIKey
CVRAOARIPSSNSN-UHFFFAOYSA-N
Compound name
2-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.12126 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12854 148.8
[M+Na]+ 247.11048 156.3
[M-H]- 223.11398 150.1
[M+NH4]+ 242.15508 166.9
[M+K]+ 263.08442 154.0
[M+H-H2O]+ 207.11852 143.0
[M+HCOO]- 269.11946 166.6
[M+CH3COO]- 283.13511 190.4
[M+Na-2H]- 245.09593 150.8
[M]+ 224.12071 148.3
[M]- 224.12181 148.3
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.