CID 4626385

4-(2',4'-difluoro(1,1'-biphenyl)-4-yl)-2-methylbutanoic acid

Structural Information

Molecular Formula
C17H16F2O2
SMILES
CC(CCC1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)O
InChI
InChI=1S/C17H16F2O2/c1-11(17(20)21)2-3-12-4-6-13(7-5-12)15-9-8-14(18)10-16(15)19/h4-11H,2-3H2,1H3,(H,20,21)
InChIKey
XCNUUGZUFAVLRV-UHFFFAOYSA-N
Compound name
4-[4-(2,4-difluorophenyl)phenyl]-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.11185 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11913 164.8
[M+Na]+ 313.10107 172.2
[M-H]- 289.10457 167.6
[M+NH4]+ 308.14567 179.6
[M+K]+ 329.07501 167.4
[M+H-H2O]+ 273.10911 155.7
[M+HCOO]- 335.11005 183.1
[M+CH3COO]- 349.12570 202.3
[M+Na-2H]- 311.08652 164.9
[M]+ 290.11130 162.9
[M]- 290.11240 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.