CID 210908

2-furoic acid, 5-(chloromethyl)-, butyl ester

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃

SMILES

CCCCOC(=O)C1=CC=C(O1)CCl

InChI

InChI=1S/C10H13ClO3/c1-2-3-6-13-10(12)9-5-4-8(7-11)14-9/h4-5H,2-3,6-7H2,1H3

InChIKey

USECJSOQKIOKSX-UHFFFAOYSA-N

Compound name

butyl 5-(chloromethyl)furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 216.05533 Da
Monoisotopic Mass: 2.8
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]+	217.062606	146.3
[M+Na]+	239.044548	155.0
[M-H]-	215.048054	150.5
[M+NH4]+	234.089153	166.5
[M+K]+	255.018488	153.2
[M+H-H2O]+	199.052590	141.7
[M+HCOO]-	261.053531	165.6
[M+CH3COO]-	275.069181	184.6
[M+Na-2H]-	237.029996	150.2
[M]+	216.05478142	153.0
[M]-	216.05587858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe