CID 537877

3,4-dimethyl-2-pentanone

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

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

InChI

InChI=1S/C7H14O/c1-5(2)6(3)7(4)8/h5-6H,1-4H3

InChIKey

QXHRQZNDMYRDPA-UHFFFAOYSA-N

Compound name

3,4-dimethylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 432
Patents: 114.10446 Da
Monoisotopic Mass: 1.8
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	124.9
[M+Na]+	137.093678	131.5
[M-H]-	113.097184	125.5
[M+NH4]+	132.138283	147.8
[M+K]+	153.067618	132.3
[M+H-H2O]+	97.101720	120.9
[M+HCOO]-	159.102661	145.9
[M+CH3COO]-	173.118311	174.0
[M+Na-2H]-	135.079126	127.9
[M]+	114.10391142	125.4
[M]-	114.10500858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe