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]+ 213.035776 138.9
[M+Na]+ 235.017718 147.7
[M-H]- 211.021224 139.0
[M+NH4]+ 230.062323 156.9
[M+K]+ 250.991658 144.5
[M+H-H2O]+ 195.025760 131.8
[M+HCOO]- 257.026701 158.8
[M+CH3COO]- 271.042351 184.0
[M+Na-2H]- 233.003166 141.1
[M]+ 212.02795142 136.6
[M]- 212.02904858 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.