CID 3578033

31704-80-0

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC1=CC=C(O1)C(C)CC=O

InChI

InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3

InChIKey

DFSVNSCDOZSUCT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 182
Patents: 152.08372 Da
Monoisotopic Mass: 1.4
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]+	153.09100	131.2
[M+Na]+	175.07294	139.6
[M-H]-	151.07644	135.8
[M+NH4]+	170.11754	153.1
[M+K]+	191.04688	139.7
[M+H-H2O]+	135.08098	126.4
[M+HCOO]-	197.08192	155.2
[M+CH3COO]-	211.09757	176.5
[M+Na-2H]-	173.05839	136.3
[M]+	152.08317	134.3
[M]-	152.08427	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe