CID 18764539

3-isopropyl-4-methylpentan-2-one

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: 46
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]+	143.14305	134.6
[M+Na]+	165.12499	143.9
[M+NH4]+	160.16959	142.3
[M+K]+	181.09893	139.9
[M-H]-	141.12849	133.7
[M+Na-2H]-	163.11044	137.0
[M]+	142.13522	135.4
[M]-	142.13632	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe