CID 640750

111198-02-8

Structural Information

Molecular Formula

C₁₃H₁₁N₃O

SMILES

C1=CC=C(C=C1)OCN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C13H11N3O/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2

InChIKey

XZWVGFYDCFRPDZ-UHFFFAOYSA-N

Compound name

1-(phenoxymethyl)benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 225.09021 Da
Monoisotopic Mass: 3.0
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]+	226.09749	147.4
[M+Na]+	248.07943	157.7
[M-H]-	224.08293	151.5
[M+NH4]+	243.12403	164.1
[M+K]+	264.05337	153.2
[M+H-H2O]+	208.08747	137.8
[M+HCOO]-	270.08841	170.3
[M+CH3COO]-	284.10406	160.4
[M+Na-2H]-	246.06488	156.4
[M]+	225.08966	150.3
[M]-	225.09076	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe