CID 7016243

3,4-dimethoxyphenylglyoxal hydrate

Structural Information

Molecular Formula
C10H10O4
SMILES
COC1=C(C=C(C=C1)C(=O)C=O)OC
InChI
InChI=1S/C10H10O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-6H,1-2H3
InChIKey
QQSUAMUBZNQYGE-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

76
Patents

194.0579 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 136.7
[M+Na]+ 217.04712 145.7
[M-H]- 193.05062 141.0
[M+NH4]+ 212.09172 156.4
[M+K]+ 233.02106 145.1
[M+H-H2O]+ 177.05516 131.0
[M+HCOO]- 239.05610 161.3
[M+CH3COO]- 253.07175 183.9
[M+Na-2H]- 215.03257 142.0
[M]+ 194.05735 141.6
[M]- 194.05845 141.6
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