CID 529899

80638-48-8

Structural Information

Molecular Formula
C10H12O3
SMILES
COC1=C(C=CC(=C1)CCC=O)O
InChI
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3
InChIKey
KIEATOGEYUWTSR-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3-methoxyphenyl)propanal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

85
Patents

180.07864 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 136.0
[M+Na]+ 203.06786 144.7
[M-H]- 179.07136 138.8
[M+NH4]+ 198.11246 155.8
[M+K]+ 219.04180 142.6
[M+H-H2O]+ 163.07590 130.6
[M+HCOO]- 225.07684 159.7
[M+CH3COO]- 239.09249 179.2
[M+Na-2H]- 201.05331 141.9
[M]+ 180.07809 138.9
[M]- 180.07919 138.9
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