CID 11988138

Mentha-1,3-dione

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC1CC(=O)C(C(=O)C1)C(C)C

InChI

InChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h6-7,10H,4-5H2,1-3H3

InChIKey

ZZQRHXWLKHSPRK-UHFFFAOYSA-N

Compound name

5-methyl-2-propan-2-ylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 168.11504 Da
Monoisotopic Mass: 1.8
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]+	169.122316	134.9
[M+Na]+	191.104258	141.9
[M-H]-	167.107764	138.5
[M+NH4]+	186.148863	155.9
[M+K]+	207.078198	140.9
[M+H-H2O]+	151.112300	130.1
[M+HCOO]-	213.113241	154.6
[M+CH3COO]-	227.128891	182.1
[M+Na-2H]-	189.089706	136.6
[M]+	168.11449142	132.9
[M]-	168.11558858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe