CID 45081295

4-methyl-1,2,5-oxadiazole-3-carbonyl chloride

Structural Information

Molecular Formula

C₄H₃ClN₂O₂

SMILES

CC1=NON=C1C(=O)Cl

InChI

InChI=1S/C4H3ClN2O2/c1-2-3(4(5)8)7-9-6-2/h1H3

InChIKey

CSTVMCQNLZLFBF-UHFFFAOYSA-N

Compound name

4-methyl-1,2,5-oxadiazole-3-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 145.98831 Da
Monoisotopic Mass: 1.9
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]+	146.995586	122.5
[M+Na]+	168.977528	133.5
[M-H]-	144.981034	124.6
[M+NH4]+	164.022133	142.6
[M+K]+	184.951468	132.8
[M+H-H2O]+	128.985570	116.7
[M+HCOO]-	190.986511	140.7
[M+CH3COO]-	205.002161	170.7
[M+Na-2H]-	166.962976	129.2
[M]+	145.98776142	126.4
[M]-	145.98885858	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe