CID 84716123

5-chloroisoxazole-3-carbaldehyde

Structural Information

Molecular Formula

C₄H₂ClNO₂

SMILES

C1=C(ON=C1C=O)Cl

InChI

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

InChIKey

RYULBTPXQUOTHP-UHFFFAOYSA-N

Compound name

5-chloro-1,2-oxazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 130.9774 Da
Monoisotopic Mass: 1.1
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	118.1
[M+Na]+	153.96662	129.5
[M-H]-	129.97012	121.6
[M+NH4]+	149.01122	140.3
[M+K]+	169.94056	128.4
[M+H-H2O]+	113.97466	113.5
[M+HCOO]-	175.97560	138.7
[M+CH3COO]-	189.99125	167.0
[M+Na-2H]-	151.95207	126.3
[M]+	130.97685	122.2
[M]-	130.97795	122.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.