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: 20
Patents: 230.0943 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.101576	149.2
[M+Na]+	253.083518	158.0
[M-H]-	229.087024	155.4
[M+NH4]+	248.128123	166.9
[M+K]+	269.057458	155.1
[M+H-H2O]+	213.091560	142.2
[M+HCOO]-	275.092501	172.8
[M+CH3COO]-	289.108151	189.0
[M+Na-2H]-	251.068966	154.7
[M]+	230.09375142	151.9
[M]-	230.09484858	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe