CID 122841

Aspidinol

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O

InChI

InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3

InChIKey

GJRJTYFSORWKBE-UHFFFAOYSA-N

Compound name

1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 676
Patents: 224.10486 Da
Monoisotopic Mass: 2.6
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]+	225.112136	147.6
[M+Na]+	247.094078	156.4
[M-H]-	223.097584	149.4
[M+NH4]+	242.138683	165.4
[M+K]+	263.068018	154.2
[M+H-H2O]+	207.102120	142.4
[M+HCOO]-	269.103061	168.2
[M+CH3COO]-	283.118711	188.3
[M+Na-2H]-	245.079526	149.4
[M]+	224.10431142	150.9
[M]-	224.10540858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe