CID 89816484

Ethyl 3-(chloromethyl)isoxazole-5-carboxylate

Structural Information

Molecular Formula

C₇H₈ClNO₃

SMILES

CCOC(=O)C1=CC(=NO1)CCl

InChI

InChI=1S/C7H8ClNO3/c1-2-11-7(10)6-3-5(4-8)9-12-6/h3H,2,4H2,1H3

InChIKey

HGMAUHFCWCICEY-UHFFFAOYSA-N

Compound name

ethyl 3-(chloromethyl)-1,2-oxazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 189.01927 Da
Monoisotopic Mass: 1.3
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]+	190.02655	135.3
[M+Na]+	212.00849	147.3
[M+NH4]+	207.05309	142.7
[M+K]+	227.98243	144.2
[M-H]-	188.01199	136.3
[M+Na-2H]-	209.99394	139.8
[M]+	189.01872	137.4
[M]-	189.01982	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe