CID 74008

Amyl 2-furoate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CCCCCOC(=O)C1=CC=CO1

InChI

InChI=1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3

InChIKey

BGJZMKPSRLHMME-UHFFFAOYSA-N

Compound name

pentyl furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 103
Patents: 182.0943 Da
Monoisotopic Mass: 2.9
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]+	183.101576	140.1
[M+Na]+	205.083518	147.1
[M-H]-	181.087024	144.1
[M+NH4]+	200.128123	160.5
[M+K]+	221.057458	147.4
[M+H-H2O]+	165.091560	134.6
[M+HCOO]-	227.092501	164.0
[M+CH3COO]-	241.108151	179.7
[M+Na-2H]-	203.068966	145.2
[M]+	182.09375142	144.6
[M]-	182.09484858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe