CID 9877746

Dihydroasarone

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCCC1=CC(=C(C=C1OC)OC)OC

InChI

InChI=1S/C12H18O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h7-8H,5-6H2,1-4H3

InChIKey

SNDHRSZUZCBJPB-UHFFFAOYSA-N

Compound name

1,2,4-trimethoxy-5-propylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 210.1256 Da
Monoisotopic Mass: 3.3
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]+	211.132876	145.3
[M+Na]+	233.114818	154.2
[M-H]-	209.118324	149.5
[M+NH4]+	228.159423	165.1
[M+K]+	249.088758	153.3
[M+H-H2O]+	193.122860	139.5
[M+HCOO]-	255.123801	169.7
[M+CH3COO]-	269.139451	189.9
[M+Na-2H]-	231.100266	150.0
[M]+	210.12505142	152.0
[M]-	210.12614858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe