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: 637
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]+	115.11174	125.2
[M+Na]+	137.09368	135.6
[M+NH4]+	132.13828	133.4
[M+K]+	153.06762	130.9
[M-H]-	113.09718	124.4
[M+Na-2H]-	135.07913	129.2
[M]+	114.10391	126.4
[M]-	114.10501	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe