CID 50896490

1177292-31-7

Structural Information

Molecular Formula

C₇H₈ClNO₃

SMILES

CC1=C(C(=NO1)C(=O)OC)CCl

InChI

InChI=1S/C7H8ClNO3/c1-4-5(3-8)6(9-12-4)7(10)11-2/h3H2,1-2H3

InChIKey

QEMGAHVFVGNBDY-UHFFFAOYSA-N

Compound name

methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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	134.9
[M+Na]+	212.00849	145.7
[M-H]-	188.01199	138.5
[M+NH4]+	207.05309	155.1
[M+K]+	227.98243	144.7
[M+H-H2O]+	172.01653	130.0
[M+HCOO]-	234.01747	153.9
[M+CH3COO]-	248.03312	179.5
[M+Na-2H]-	209.99394	139.7
[M]+	189.01872	141.3
[M]-	189.01982	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe