CID 5323963

3-bromo-5-isopropyl-1,2,4-oxadiazole

Structural Information

Molecular Formula

C₅H₇BrN₂O

SMILES

CC(C)C1=NC(=NO1)Br

InChI

InChI=1S/C5H7BrN2O/c1-3(2)4-7-5(6)8-9-4/h3H,1-2H3

InChIKey

WIDCHCHGUKABLQ-UHFFFAOYSA-N

Compound name

3-bromo-5-propan-2-yl-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 189.97418 Da
Monoisotopic Mass: 2.3
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]+	190.981456	130.4
[M+Na]+	212.963398	143.5
[M-H]-	188.966904	135.3
[M+NH4]+	208.008003	151.9
[M+K]+	228.937338	135.4
[M+H-H2O]+	172.971440	130.2
[M+HCOO]-	234.972381	150.5
[M+CH3COO]-	248.988031	179.5
[M+Na-2H]-	210.948846	138.3
[M]+	189.97363142	150.9
[M]-	189.97472858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe