CID 538506

7779-67-1

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CC(C)CCOC(=O)CCC1=CC=CO1

InChI

InChI=1S/C12H18O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-4,8,10H,5-7,9H2,1-2H3

InChIKey

ZVMWAVZRUZDYMV-UHFFFAOYSA-N

Compound name

3-methylbutyl 3-(furan-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 75
Patents: 210.1256 Da
Monoisotopic Mass: 2.7
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]+	211.13288	150.3
[M+Na]+	233.11482	156.2
[M-H]-	209.11832	154.1
[M+NH4]+	228.15942	169.5
[M+K]+	249.08876	156.5
[M+H-H2O]+	193.12286	144.5
[M+HCOO]-	255.12380	172.6
[M+CH3COO]-	269.13945	186.6
[M+Na-2H]-	231.10027	153.1
[M]+	210.12505	154.9
[M]-	210.12615	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe