CID 6449039

4-(2',4'-difluorobiphenyl-4-yl)-3-methyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C17H12F2O3
SMILES
C/C(=C\C(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)/C(=O)O
InChI
InChI=1S/C17H12F2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-9H,1H3,(H,21,22)/b10-8+
InChIKey
AVJDSGCIVXXJOT-CSKARUKUSA-N
Compound name
(E)-4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.07544 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08272 165.0
[M+Na]+ 325.06466 172.7
[M-H]- 301.06816 168.0
[M+NH4]+ 320.10926 179.1
[M+K]+ 341.03860 167.9
[M+H-H2O]+ 285.07270 156.1
[M+HCOO]- 347.07364 182.9
[M+CH3COO]- 361.08929 203.1
[M+Na-2H]- 323.05011 164.1
[M]+ 302.07489 162.5
[M]- 302.07599 162.5
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.