CID 61658

Furfuryl isovalerate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC(C)CC(=O)OCC1=CC=CO1

InChI

InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

InChIKey

FKGUIBCHHSHJNQ-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 111
Patents: 182.0943 Da
Monoisotopic Mass: 2.0
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]+	183.10158	140.7
[M+Na]+	205.08352	147.4
[M-H]-	181.08702	144.8
[M+NH4]+	200.12812	161.0
[M+K]+	221.05746	148.2
[M+H-H2O]+	165.09156	135.2
[M+HCOO]-	227.09250	163.6
[M+CH3COO]-	241.10815	180.6
[M+Na-2H]-	203.06897	144.5
[M]+	182.09375	144.5
[M]-	182.09485	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe