CID 108546

61295-54-3

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)C(C(C)C)Cl

InChI

InChI=1S/C9H17ClO/c1-6(2)5-8(11)9(10)7(3)4/h6-7,9H,5H2,1-4H3

InChIKey

QGCVBQKYSIFIGH-UHFFFAOYSA-N

Compound name

3-chloro-2,6-dimethylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 24
Patents: 176.09679 Da
Monoisotopic Mass: 3.2
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]+	177.10407	139.0
[M+Na]+	199.08601	145.3
[M-H]-	175.08951	139.2
[M+NH4]+	194.13061	160.2
[M+K]+	215.05995	143.7
[M+H-H2O]+	159.09405	135.6
[M+HCOO]-	221.09499	154.0
[M+CH3COO]-	235.11064	184.7
[M+Na-2H]-	197.07146	139.4
[M]+	176.09624	141.6
[M]-	176.09734	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe