CID 80473

3-methylpentanedial

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(CC=O)CC=O

InChI

InChI=1S/C6H10O2/c1-6(2-4-7)3-5-8/h4-6H,2-3H2,1H3

InChIKey

LUNMJPAJHJAGIS-UHFFFAOYSA-N

Compound name

3-methylpentanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 1014
Patents: 114.06808 Da
Monoisotopic Mass: -0.1
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]+	115.07536	121.7
[M+Na]+	137.05730	129.4
[M-H]-	113.06080	122.2
[M+NH4]+	132.10190	144.5
[M+K]+	153.03124	129.4
[M+H-H2O]+	97.065340	117.5
[M+HCOO]-	159.06628	145.5
[M+CH3COO]-	173.08193	170.1
[M+Na-2H]-	135.04275	127.8
[M]+	114.06753	123.9
[M]-	114.06863	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe