CID 98194

3-pentylpentane-2,4-dione

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCC(C(=O)C)C(=O)C

InChI

InChI=1S/C10H18O2/c1-4-5-6-7-10(8(2)11)9(3)12/h10H,4-7H2,1-3H3

InChIKey

RSYGAEISWXZUKM-UHFFFAOYSA-N

Compound name

3-pentylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 170.13068 Da
Monoisotopic Mass: 2.4
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]+	171.137956	140.7
[M+Na]+	193.119898	146.3
[M-H]-	169.123404	140.6
[M+NH4]+	188.164503	161.1
[M+K]+	209.093838	146.1
[M+H-H2O]+	153.127940	135.9
[M+HCOO]-	215.128881	161.1
[M+CH3COO]-	229.144531	184.0
[M+Na-2H]-	191.105346	142.0
[M]+	170.13013142	143.1
[M]-	170.13122858	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe