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

3
Patents

166.04301 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05029 128.6
[M+Na]+ 189.03223 138.3
[M-H]- 165.03573 131.7
[M+NH4]+ 184.07683 149.6
[M+K]+ 205.00617 136.3
[M+H-H2O]+ 149.04027 122.6
[M+HCOO]- 211.04121 152.1
[M+CH3COO]- 225.05686 179.4
[M+Na-2H]- 187.01768 133.8
[M]+ 166.04246 129.1
[M]- 166.04356 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