CID 3074779

161692-81-5

Structural Information

Molecular Formula
C17H12F2O3
SMILES
C=C(CC(=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/h2-7,9H,1,8H2,(H,21,22)
InChIKey
CKUYHCQGMBHTTK-UHFFFAOYSA-N
Compound name
4-[4-(2,4-difluorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

302.07544 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08272 164.8
[M+Na]+ 325.06466 172.4
[M-H]- 301.06816 167.8
[M+NH4]+ 320.10926 178.7
[M+K]+ 341.03860 167.5
[M+H-H2O]+ 285.07270 155.8
[M+HCOO]- 347.07364 182.7
[M+CH3COO]- 361.08929 203.7
[M+Na-2H]- 323.05011 163.9
[M]+ 302.07489 162.4
[M]- 302.07599 162.4
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

patents stripe