CID 70643

2-(4-methoxyphenyl)-2-oxoacetaldehyde

Structural Information

Molecular Formula
C9H8O3
SMILES
COC1=CC=C(C=C1)C(=O)C=O
InChI
InChI=1S/C9H8O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3
InChIKey
LNZBSIXPXJKKDF-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

241
Patents

164.04735 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 130.0
[M+Na]+ 187.036568 138.6
[M-H]- 163.040074 134.1
[M+NH4]+ 182.081173 150.7
[M+K]+ 203.010508 137.6
[M+H-H2O]+ 147.044610 124.4
[M+HCOO]- 209.045551 154.7
[M+CH3COO]- 223.061201 177.6
[M+Na-2H]- 185.022016 136.4
[M]+ 164.04680142 132.6
[M]- 164.04789858 132.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe