CID 80452

Isopropyl 2-furoate

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

CC(C)OC(=O)C1=CC=CO1

InChI

InChI=1S/C8H10O3/c1-6(2)11-8(9)7-4-3-5-10-7/h3-6H,1-2H3

InChIKey

IIISLCMALFIFKE-UHFFFAOYSA-N

Compound name

propan-2-yl furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 64
Patents: 154.06299 Da
Monoisotopic Mass: 1.8
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]+	155.070266	131.0
[M+Na]+	177.052208	138.6
[M-H]-	153.055714	135.5
[M+NH4]+	172.096813	152.4
[M+K]+	193.026148	139.9
[M+H-H2O]+	137.060250	125.9
[M+HCOO]-	199.061191	154.6
[M+CH3COO]-	213.076841	174.5
[M+Na-2H]-	175.037656	136.0
[M]+	154.06244142	134.1
[M]-	154.06353858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe