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: 381
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]+	115.11174	125.7
[M+Na]+	137.09368	135.6
[M+NH4]+	132.13828	133.8
[M+K]+	153.06762	131.3
[M-H]-	113.09718	125.0
[M+Na-2H]-	135.07913	128.9
[M]+	114.10391	126.7
[M]-	114.10501	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe