CID 18784701

2-(3,5-difluorophenyl)-2-oxoacetaldehyde

Structural Information

Molecular Formula
C8H4F2O2
SMILES
C1=C(C=C(C=C1F)F)C(=O)C=O
InChI
InChI=1S/C8H4F2O2/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-4H
InChIKey
HSUIFIUPBOLDGF-UHFFFAOYSA-N
Compound name
2-(3,5-difluorophenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

170.01793 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.025206 126.8
[M+Na]+ 193.007148 136.9
[M-H]- 169.010654 128.6
[M+NH4]+ 188.051753 147.4
[M+K]+ 208.981088 134.7
[M+H-H2O]+ 153.015190 119.9
[M+HCOO]- 215.016131 149.5
[M+CH3COO]- 229.031781 179.1
[M+Na-2H]- 190.992596 131.9
[M]+ 170.01738142 125.7
[M]- 170.01847858 125.7
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

patents stripe