CID 89262

20007-72-1

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CC12CCC(=O)C=C1CCCC2=O

InChI

InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3

InChIKey

DNHDRUMZDHWHKG-UHFFFAOYSA-N

Compound name

8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 405
Patents: 178.09938 Da
Monoisotopic Mass: 0.6
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]+	179.106656	136.5
[M+Na]+	201.088598	143.8
[M-H]-	177.092104	140.7
[M+NH4]+	196.133203	159.7
[M+K]+	217.062538	141.5
[M+H-H2O]+	161.096640	131.5
[M+HCOO]-	223.097581	155.4
[M+CH3COO]-	237.113231	180.4
[M+Na-2H]-	199.074046	142.7
[M]+	178.09883142	132.7
[M]-	178.09992858	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe