CID 14066

3-acetyl-1-propanol

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CC(=O)CCCO

InChI

InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3

InChIKey

JSHPTIGHEWEXRW-UHFFFAOYSA-N

Compound name

5-hydroxypentan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 124
References: 3872
Patents: 102.06808 Da
Monoisotopic Mass: -0.4
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]+	103.07536	119.8
[M+Na]+	125.05730	127.1
[M-H]-	101.06080	118.9
[M+NH4]+	120.10190	142.3
[M+K]+	141.03124	127.0
[M+H-H2O]+	85.065340	115.8
[M+HCOO]-	147.06628	142.1
[M+CH3COO]-	161.08193	165.3
[M+Na-2H]-	123.04275	125.7
[M]+	102.06753	120.3
[M]-	102.06863	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe