CID 137153

1680-44-0

Structural Information

Molecular Formula

C₈H₇N₃

SMILES

C1=CC=C(C=C1)C2=NNN=C2

InChI

InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)

InChIKey

LUEYUHCBBXWTQT-UHFFFAOYSA-N

Compound name

4-phenyl-2H-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 4109
Patents: 145.064 Da
Monoisotopic Mass: 1.3
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]+	146.07128	128.6
[M+Na]+	168.05322	142.5
[M+NH4]+	163.09782	137.0
[M+K]+	184.02716	137.5
[M-H]-	144.05672	130.8
[M+Na-2H]-	166.03867	138.0
[M]+	145.06345	131.1
[M]-	145.06455	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe