CID 1415505

165066-97-7

Structural Information

Molecular Formula

C₅H₅BrN₂O₂

SMILES

CC1=NON=C1C(=O)CBr

InChI

InChI=1S/C5H5BrN2O2/c1-3-5(4(9)2-6)8-10-7-3/h2H2,1H3

InChIKey

JFYIHIPQJMAIPG-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.95345 Da
Monoisotopic Mass: 1.0
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]+	204.960726	131.4
[M+Na]+	226.942668	144.6
[M-H]-	202.946174	136.3
[M+NH4]+	221.987273	152.1
[M+K]+	242.916608	136.4
[M+H-H2O]+	186.950710	131.0
[M+HCOO]-	248.951651	151.9
[M+CH3COO]-	262.967301	180.5
[M+Na-2H]-	224.928116	139.3
[M]+	203.95290142	152.5
[M]-	203.95399858	152.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.