CID 836203

331657-84-2

Structural Information

Molecular Formula

C₁₅H₁₄N₄O

SMILES

CC(=O)C1=CC=CC=C1NCN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C15H14N4O/c1-11(20)12-6-2-3-7-13(12)16-10-19-15-9-5-4-8-14(15)17-18-19/h2-9,16H,10H2,1H3

InChIKey

BGNCZFPTFROFBC-UHFFFAOYSA-N

Compound name

1-[2-(benzotriazol-1-ylmethylamino)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 266.11676 Da
Monoisotopic Mass: 3.2
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]+	267.124036	159.7
[M+Na]+	289.105978	169.1
[M-H]-	265.109484	164.0
[M+NH4]+	284.150583	174.5
[M+K]+	305.079918	163.9
[M+H-H2O]+	249.114020	149.9
[M+HCOO]-	311.114961	182.1
[M+CH3COO]-	325.130611	171.5
[M+Na-2H]-	287.091426	166.5
[M]+	266.11621142	161.8
[M]-	266.11730858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe