CID 43102003

1042521-80-1

Structural Information

Molecular Formula

C₈H₁₂N₆O

SMILES

CC(C)C(C1=NC(=NO1)C2=NC=NN2)N

InChI

InChI=1S/C8H12N6O/c1-4(2)5(9)8-12-7(14-15-8)6-10-3-11-13-6/h3-5H,9H2,1-2H3,(H,10,11,13)

InChIKey

SZOWEFTYJJMKOA-UHFFFAOYSA-N

Compound name

2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 208.10725 Da
Monoisotopic Mass: 0.2
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]+	209.114526	144.2
[M+Na]+	231.096468	153.2
[M-H]-	207.099974	144.7
[M+NH4]+	226.141073	157.2
[M+K]+	247.070408	151.7
[M+H-H2O]+	191.104510	134.6
[M+HCOO]-	253.105451	163.1
[M+CH3COO]-	267.121101	155.8
[M+Na-2H]-	229.081916	147.3
[M]+	208.10670142	144.4
[M]-	208.10779858	144.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.