CID 78349

5-methyl-5-nitrohexan-2-one

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CC(=O)CCC(C)(C)[N+](=O)[O-]

InChI

InChI=1S/C7H13NO3/c1-6(9)4-5-7(2,3)8(10)11/h4-5H2,1-3H3

InChIKey

QWHNMIXUSPUHGO-UHFFFAOYSA-N

Compound name

5-methyl-5-nitrohexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 159.08954 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]+	160.096816	133.3
[M+Na]+	182.078758	140.1
[M-H]-	158.082264	134.0
[M+NH4]+	177.123363	153.7
[M+K]+	198.052698	136.5
[M+H-H2O]+	142.086800	134.0
[M+HCOO]-	204.087741	156.2
[M+CH3COO]-	218.103391	173.2
[M+Na-2H]-	180.064206	140.7
[M]+	159.08899142	133.6
[M]-	159.09008858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe