CID 2736707

Isoxazole-5-carbonyl chloride

Structural Information

Molecular Formula

C₄H₂ClNO₂

SMILES

C1=C(ON=C1)C(=O)Cl

InChI

InChI=1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H

InChIKey

NASLINFISOTVJJ-UHFFFAOYSA-N

Compound name

1,2-oxazole-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1148
Patents: 130.9774 Da
Monoisotopic Mass: 1.2
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]+	131.98468	118.9
[M+Na]+	153.96662	129.1
[M-H]-	129.97012	122.1
[M+NH4]+	149.01122	140.7
[M+K]+	169.94056	128.4
[M+H-H2O]+	113.97466	114.0
[M+HCOO]-	175.97560	138.5
[M+CH3COO]-	189.99125	166.8
[M+Na-2H]-	151.95207	126.6
[M]+	130.97685	122.0
[M]-	130.97795	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe