CID 96590

25629-50-9

Structural Information

Molecular Formula

C₁₁H₇Cl₂NO₂

SMILES

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

InChI

InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3

InChIKey

BPDBLWKFVXHGFT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 129
Patents: 254.98538 Da
Monoisotopic Mass: 3.6
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]+	255.99266	151.0
[M+Na]+	277.97460	162.6
[M-H]-	253.97810	157.1
[M+NH4]+	273.01920	168.7
[M+K]+	293.94854	158.2
[M+H-H2O]+	237.98264	145.2
[M+HCOO]-	299.98358	164.5
[M+CH3COO]-	313.99923	191.4
[M+Na-2H]-	275.96005	154.1
[M]+	254.98483	156.6
[M]-	254.98593	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe