CID 521212

4706-43-8

Structural Information

Molecular Formula

C₁₃H₁₁N₃

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C13H11N3/c1-2-6-11(7-3-1)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2

InChIKey

OQVSPZZIBWDHOF-UHFFFAOYSA-N

Compound name

1-benzylbenzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 131
Patents: 209.09529 Da
Monoisotopic Mass: 2.9
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]+	210.10257	144.2
[M+Na]+	232.08451	154.8
[M-H]-	208.08801	148.3
[M+NH4]+	227.12911	161.7
[M+K]+	248.05845	149.6
[M+H-H2O]+	192.09255	134.9
[M+HCOO]-	254.09349	166.9
[M+CH3COO]-	268.10914	157.4
[M+Na-2H]-	230.06996	153.3
[M]+	209.09474	145.8
[M]-	209.09584	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe