CID 78212

4462-55-9

Structural Information

Molecular Formula

C₁₁H₆Cl₃NO₂

SMILES

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

InChI

InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3

InChIKey

IZQGELJKDARDMZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 90
Patents: 288.9464 Da
Monoisotopic Mass: 4.2
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]+	289.95368	157.6
[M+Na]+	311.93562	169.7
[M-H]-	287.93912	162.6
[M+NH4]+	306.98022	174.0
[M+K]+	327.90956	164.6
[M+H-H2O]+	271.94366	152.3
[M+HCOO]-	333.94460	165.4
[M+CH3COO]-	347.96025	197.8
[M+Na-2H]-	309.92107	158.8
[M]+	288.94585	163.5
[M]-	288.94695	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe