CID 102846

3-methyl-2-hexanone

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCCC(C)C(=O)C

InChI

InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3

InChIKey

GYWYASONLSQZBB-UHFFFAOYSA-N

Compound name

3-methylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3107
Patents: 114.10446 Da
Monoisotopic Mass: 1.9
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]+	115.11174	125.1
[M+Na]+	137.09368	131.8
[M-H]-	113.09718	125.5
[M+NH4]+	132.13828	148.0
[M+K]+	153.06762	132.2
[M+H-H2O]+	97.101720	120.9
[M+HCOO]-	159.10266	147.1
[M+CH3COO]-	173.11831	173.1
[M+Na-2H]-	135.07913	129.3
[M]+	114.10391	126.3
[M]-	114.10501	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe