CID 99537

5-methylfuran-2-propionaldehyde

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

CC1=CC=C(O1)CCC=O

InChI

InChI=1S/C8H10O2/c1-7-4-5-8(10-7)3-2-6-9/h4-6H,2-3H2,1H3

InChIKey

WPBUABKBDHGOAJ-UHFFFAOYSA-N

Compound name

3-(5-methylfuran-2-yl)propanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 138.06808 Da
Monoisotopic Mass: 1.1
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]+	139.075356	125.8
[M+Na]+	161.057298	134.8
[M-H]-	137.060804	130.4
[M+NH4]+	156.101903	148.3
[M+K]+	177.031238	134.8
[M+H-H2O]+	121.065340	121.1
[M+HCOO]-	183.066281	151.2
[M+CH3COO]-	197.081931	172.6
[M+Na-2H]-	159.042746	132.7
[M]+	138.06753142	129.2
[M]-	138.06862858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe