CID 166364

72928-14-4

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CC1=CCCC(C1)C(=O)CC(=O)CC(C)C

InChI

InChI=1S/C14H22O2/c1-10(2)7-13(15)9-14(16)12-6-4-5-11(3)8-12/h5,10,12H,4,6-9H2,1-3H3

InChIKey

QASVIWADBJDQAA-UHFFFAOYSA-N

Compound name

5-methyl-1-(3-methylcyclohex-3-en-1-yl)hexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 45
Patents: 222.16199 Da
Monoisotopic Mass: 2.5
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]+	223.169266	153.5
[M+Na]+	245.151208	157.5
[M-H]-	221.154714	156.1
[M+NH4]+	240.195813	171.7
[M+K]+	261.125148	156.1
[M+H-H2O]+	205.159250	147.6
[M+HCOO]-	267.160191	171.4
[M+CH3COO]-	281.175841	193.2
[M+Na-2H]-	243.136656	152.8
[M]+	222.16144142	152.4
[M]-	222.16253858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe