CID 442508

Aucuparin

Structural Information

Molecular Formula
C14H14O3
SMILES
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
InChI
InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
InChIKey
KCKBEANTNJGRCV-UHFFFAOYSA-N
Compound name
2,6-dimethoxy-4-phenylphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

45
Patents

230.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 149.2
[M+Na]+ 253.08352 158.0
[M-H]- 229.08702 155.4
[M+NH4]+ 248.12812 166.9
[M+K]+ 269.05746 155.1
[M+H-H2O]+ 213.09156 142.2
[M+HCOO]- 275.09250 172.8
[M+CH3COO]- 289.10815 189.0
[M+Na-2H]- 251.06897 154.7
[M]+ 230.09375 151.9
[M]- 230.09485 151.9
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