CID 496670

Nsc697134

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1=C(C(=O)C(=CC1=O)C(C)CCC=C(C)C)O

InChI

InChI=1S/C15H20O3/c1-9(2)6-5-7-10(3)12-8-13(16)11(4)14(17)15(12)18/h6,8,10,17H,5,7H2,1-4H3

InChIKey

HNRKPBAGNHFUNQ-UHFFFAOYSA-N

Compound name

3-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 248.14125 Da
Monoisotopic Mass: 3.4
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]+	249.14853	155.6
[M+Na]+	271.13047	163.1
[M-H]-	247.13397	158.1
[M+NH4]+	266.17507	173.0
[M+K]+	287.10441	160.0
[M+H-H2O]+	231.13851	150.4
[M+HCOO]-	293.13945	174.5
[M+CH3COO]-	307.15510	196.6
[M+Na-2H]-	269.11592	154.3
[M]+	248.14070	156.9
[M]-	248.14180	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe