CID 2384341

4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C10H6F2O3
SMILES
C1=CC(=C(C=C1C(=O)/C=C/C(=O)O)F)F
InChI
InChI=1S/C10H6F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-5H,(H,14,15)/b4-3+
InChIKey
VXEIUAVCQAVVOW-ONEGZZNKSA-N
Compound name
(E)-4-(3,4-difluorophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

212.0285 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03578 145.8
[M+Na]+ 235.01772 155.5
[M+NH4]+ 230.06232 150.9
[M+K]+ 250.99166 150.9
[M-H]- 211.02122 142.8
[M+Na-2H]- 233.00317 148.9
[M]+ 212.02795 145.9
[M]- 212.02905 145.9
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

patents stripe