CID 79781

2-(3,4-dimethoxyphenyl)acetaldehyde

Structural Information

Molecular Formula
C10H12O3
SMILES
COC1=C(C=C(C=C1)CC=O)OC
InChI
InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3
InChIKey
RIVVYJWUHXMGSK-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

540
Patents

180.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 135.2
[M+Na]+ 203.06786 144.3
[M-H]- 179.07136 139.4
[M+NH4]+ 198.11246 155.7
[M+K]+ 219.04180 143.2
[M+H-H2O]+ 163.07590 129.5
[M+HCOO]- 225.07684 160.4
[M+CH3COO]- 239.09249 181.8
[M+Na-2H]- 201.05331 141.6
[M]+ 180.07809 139.9
[M]- 180.07919 139.9
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