CID 3018041

1-(o-tolyl)hexane-2,5-dione

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1=CC=CC=C1CC(=O)CCC(=O)C

InChI

InChI=1S/C13H16O2/c1-10-5-3-4-6-12(10)9-13(15)8-7-11(2)14/h3-6H,7-9H2,1-2H3

InChIKey

XSBXPCJZPZAVJT-UHFFFAOYSA-N

Compound name

1-(2-methylphenyl)hexane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.11504 Da
Monoisotopic Mass: 1.5
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]+	205.122316	145.7
[M+Na]+	227.104258	152.4
[M-H]-	203.107764	149.2
[M+NH4]+	222.148863	164.8
[M+K]+	243.078198	150.4
[M+H-H2O]+	187.112300	139.7
[M+HCOO]-	249.113241	167.8
[M+CH3COO]-	263.128891	188.5
[M+Na-2H]-	225.089706	148.7
[M]+	204.11449142	147.7
[M]-	204.11558858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe