CID 619436

4402-83-9

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₃

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)OC

InChI

InChI=1S/C12H9Cl2NO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3

InChIKey

YPCASVCAZYPZOI-UHFFFAOYSA-N

Compound name

methyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 284.99594 Da
Monoisotopic Mass: 3.5
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]+	286.003216	158.0
[M+Na]+	307.985158	170.0
[M-H]-	283.988664	164.5
[M+NH4]+	303.029763	174.8
[M+K]+	323.959098	166.1
[M+H-H2O]+	267.993200	152.3
[M+HCOO]-	329.994141	171.5
[M+CH3COO]-	344.009791	196.9
[M+Na-2H]-	305.970606	160.0
[M]+	284.99539142	165.7
[M]-	284.99648858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe