CID 82048984

3-(3,4-difluorophenyl)-4-methylpentanoic acid

Structural Information

Molecular Formula
C12H14F2O2
SMILES
CC(C)C(CC(=O)O)C1=CC(=C(C=C1)F)F
InChI
InChI=1S/C12H14F2O2/c1-7(2)9(6-12(15)16)8-3-4-10(13)11(14)5-8/h3-5,7,9H,6H2,1-2H3,(H,15,16)
InChIKey
PRRHJQZZGSWXRH-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.09619 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10347 152.9
[M+Na]+ 251.08541 162.2
[M+NH4]+ 246.13001 158.6
[M+K]+ 267.05935 157.6
[M-H]- 227.08891 150.6
[M+Na-2H]- 249.07086 155.8
[M]+ 228.09564 153.2
[M]- 228.09674 153.2
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.