CID 140738

3,3-dimethyl-2-pentanone

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCC(C)(C)C(=O)C

InChI

InChI=1S/C7H14O/c1-5-7(3,4)6(2)8/h5H2,1-4H3

InChIKey

QSHJLBQLQVSEFV-UHFFFAOYSA-N

Compound name

3,3-dimethylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 724
Patents: 114.10446 Da
Monoisotopic Mass: 1.7
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]+	115.111736	124.0
[M+Na]+	137.093678	131.4
[M-H]-	113.097184	124.7
[M+NH4]+	132.138283	147.1
[M+K]+	153.067618	131.8
[M+H-H2O]+	97.101720	120.5
[M+HCOO]-	159.102661	145.5
[M+CH3COO]-	173.118311	172.5
[M+Na-2H]-	135.079126	130.2
[M]+	114.10391142	125.4
[M]-	114.10500858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe