CID 2763199

208465-72-9

Structural Information

Molecular Formula

C₆H₆ClNO₃

SMILES

COC(=O)C1=COC(=N1)CCl

InChI

InChI=1S/C6H6ClNO3/c1-10-6(9)4-3-11-5(2-7)8-4/h3H,2H2,1H3

InChIKey

CMUKPCIZFMTLKD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 394
Patents: 175.00362 Da
Monoisotopic Mass: 0.9
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]+	176.01090	130.7
[M+Na]+	197.99284	141.0
[M-H]-	173.99634	134.1
[M+NH4]+	193.03744	151.1
[M+K]+	213.96678	140.3
[M+H-H2O]+	158.00088	125.7
[M+HCOO]-	220.00182	150.0
[M+CH3COO]-	234.01747	175.3
[M+Na-2H]-	195.97829	136.7
[M]+	175.00307	136.4
[M]-	175.00417	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe