CID 594447

3-benzyl-4h-1,2,4-triazole

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1=CC=C(C=C1)CC2=NC=NN2

InChI

InChI=1S/C9H9N3/c1-2-4-8(5-3-1)6-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)

InChIKey

VZEAUAKJULSHNO-UHFFFAOYSA-N

Compound name

5-benzyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 132
Patents: 159.07965 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]+	160.086926	131.8
[M+Na]+	182.068868	140.2
[M-H]-	158.072374	133.2
[M+NH4]+	177.113473	149.4
[M+K]+	198.042808	136.5
[M+H-H2O]+	142.076910	123.2
[M+HCOO]-	204.077851	153.2
[M+CH3COO]-	218.093501	144.6
[M+Na-2H]-	180.054316	139.5
[M]+	159.07910142	129.6
[M]-	159.08019858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe