CID 75142

Beta-hydroxypropiovanillone

Structural Information

Molecular Formula
C10H12O4
SMILES
COC1=C(C=CC(=C1)C(=O)CCO)O
InChI
InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3
InChIKey
NXCPMSUBVRGTSE-UHFFFAOYSA-N
Compound name
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

48
Patents

196.07356 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 140.9
[M+Na]+ 219.06278 152.2
[M+NH4]+ 214.10738 147.6
[M+K]+ 235.03672 147.7
[M-H]- 195.06628 140.8
[M+Na-2H]- 217.04823 145.5
[M]+ 196.07301 142.2
[M]- 196.07411 142.2
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