CID 86767866

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0285 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03578 138.9
[M+Na]+ 235.01772 147.7
[M-H]- 211.02122 139.0
[M+NH4]+ 230.06232 156.9
[M+K]+ 250.99166 144.5
[M+H-H2O]+ 195.02576 131.8
[M+HCOO]- 257.02670 158.8
[M+CH3COO]- 271.04235 184.0
[M+Na-2H]- 233.00317 141.1
[M]+ 212.02795 136.6
[M]- 212.02905 136.6
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.