CID 33676718

927186-78-5

Structural Information

Molecular Formula

C₁₁H₁₀ClNO

SMILES

CC1=CC=C(C=C1)C2=CC(=NO2)CCl

InChI

InChI=1S/C11H10ClNO/c1-8-2-4-9(5-3-8)11-6-10(7-12)13-14-11/h2-6H,7H2,1H3

InChIKey

QCTXUUBTLPQWGS-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-5-(4-methylphenyl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.04509 Da
Monoisotopic Mass: 2.8
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]+	208.052366	142.3
[M+Na]+	230.034308	153.0
[M-H]-	206.037814	148.7
[M+NH4]+	225.078913	161.6
[M+K]+	246.008248	149.5
[M+H-H2O]+	190.042350	135.9
[M+HCOO]-	252.043291	161.8
[M+CH3COO]-	266.058941	156.7
[M+Na-2H]-	228.019756	148.2
[M]+	207.04454142	146.4
[M]-	207.04563858	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.