CID 20560364

Furfuryl 2-methylbutyrate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

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

InChI

InChI=1S/C10H14O3/c1-3-8(2)10(11)13-7-9-5-4-6-12-9/h4-6,8H,3,7H2,1-2H3

InChIKey

FWHTZOMSKMABHQ-UHFFFAOYSA-N

Compound name

furan-2-ylmethyl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 17
Patents: 182.0943 Da
Monoisotopic Mass: 2.1
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]+	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

No literature data available for this compound.

Patent stripe

patents stripe