CID 22458

6085-94-5

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1=CC=C(C=C1)CN2C=NC=N2

InChI

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

InChIKey

BNWQEHYYXTVKOF-UHFFFAOYSA-N

Compound name

1-benzyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 168
Patents: 159.07965 Da
Monoisotopic Mass: 0.9
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	131.3
[M+Na]+	182.068868	140.1
[M-H]-	158.072374	134.0
[M+NH4]+	177.113473	149.5
[M+K]+	198.042808	137.3
[M+H-H2O]+	142.076910	122.3
[M+HCOO]-	204.077851	154.1
[M+CH3COO]-	218.093501	144.7
[M+Na-2H]-	180.054316	139.4
[M]+	159.07910142	130.9
[M]-	159.08019858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe