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 148.0
[M+Na]+ 251.08541 155.1
[M-H]- 227.08891 147.7
[M+NH4]+ 246.13001 165.5
[M+K]+ 267.05935 152.6
[M+H-H2O]+ 211.09345 140.7
[M+HCOO]- 273.09439 165.5
[M+CH3COO]- 287.11004 191.3
[M+Na-2H]- 249.07086 147.8
[M]+ 228.09564 145.8
[M]- 228.09674 145.8
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.