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: 6
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]+	190.026546	134.9
[M+Na]+	212.008488	145.7
[M-H]-	188.011994	138.5
[M+NH4]+	207.053093	155.1
[M+K]+	227.982428	144.7
[M+H-H2O]+	172.016530	130.0
[M+HCOO]-	234.017471	153.9
[M+CH3COO]-	248.033121	179.5
[M+Na-2H]-	209.993936	139.7
[M]+	189.01872142	141.3
[M]-	189.01981858	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe