CID 12921711

2-(4-fluoro-3-methylphenyl)-2-oxoacetaldehyde

Structural Information

Molecular Formula
C9H7FO2
SMILES
CC1=C(C=CC(=C1)C(=O)C=O)F
InChI
InChI=1S/C9H7FO2/c1-6-4-7(9(12)5-11)2-3-8(6)10/h2-5H,1H3
InChIKey
WGYLZNZFHRVNHH-UHFFFAOYSA-N
Compound name
2-(4-fluoro-3-methylphenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

166.04301 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.050286 128.6
[M+Na]+ 189.032228 138.3
[M-H]- 165.035734 131.7
[M+NH4]+ 184.076833 149.6
[M+K]+ 205.006168 136.3
[M+H-H2O]+ 149.040270 122.6
[M+HCOO]- 211.041211 152.1
[M+CH3COO]- 225.056861 179.4
[M+Na-2H]- 187.017676 133.8
[M]+ 166.04246142 129.1
[M]- 166.04355858 129.1
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