CID 18764539

35367-59-0

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

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

InChI

InChI=1S/C9H18O/c1-6(2)9(7(3)4)8(5)10/h6-7,9H,1-5H3

InChIKey

YLJJHNOCQAERGL-UHFFFAOYSA-N

Compound name

4-methyl-3-propan-2-ylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 142.13577 Da
Monoisotopic Mass: 2.6
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]+	143.143046	134.1
[M+Na]+	165.124988	139.6
[M-H]-	141.128494	134.4
[M+NH4]+	160.169593	155.7
[M+K]+	181.098928	140.4
[M+H-H2O]+	125.133030	129.8
[M+HCOO]-	187.133971	153.4
[M+CH3COO]-	201.149621	180.9
[M+Na-2H]-	163.110436	134.8
[M]+	142.13522142	134.7
[M]-	142.13631858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe