CID 4962799

3-(chloromethyl)-5-(2-furyl)isoxazole

Structural Information

Molecular Formula

C₈H₆ClNO₂

SMILES

C1=COC(=C1)C2=CC(=NO2)CCl

InChI

InChI=1S/C8H6ClNO2/c9-5-6-4-8(12-10-6)7-2-1-3-11-7/h1-4H,5H2

InChIKey

IPIMDVOPXIOKAK-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-5-(furan-2-yl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 183.00871 Da
Monoisotopic Mass: 1.6
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]+	184.01599	131.4
[M+Na]+	205.99793	146.2
[M+NH4]+	201.04253	140.5
[M+K]+	221.97187	143.7
[M-H]-	182.00143	136.8
[M+Na-2H]-	203.98338	139.3
[M]+	183.00816	135.4
[M]-	183.00926	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe