CID 91338454

Schembl24812302

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

COCCCC1=CC(=C(C(=C1)OC)O)OC

InChI

InChI=1S/C12H18O4/c1-14-6-4-5-9-7-10(15-2)12(13)11(8-9)16-3/h7-8,13H,4-6H2,1-3H3

InChIKey

PKUJNLNTHPSJMV-UHFFFAOYSA-N

Compound name

2,6-dimethoxy-4-(3-methoxypropyl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 226.12051 Da
Monoisotopic Mass: 2.0
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]+	227.12779	149.6
[M+Na]+	249.10973	161.7
[M+NH4]+	244.15433	156.7
[M+K]+	265.08367	156.0
[M-H]-	225.11323	150.6
[M+Na-2H]-	247.09518	154.6
[M]+	226.11996	151.5
[M]-	226.12106	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe