CID 570059

4231-62-3

Structural Information

Molecular Formula

C₁₃H₉N₃O

SMILES

C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2

InChI

InChI=1S/C13H9N3O/c17-13(10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)14-15-16/h1-9H

InChIKey

UJEMOXPSTTXLRE-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl(phenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 72
Patents: 223.07455 Da
Monoisotopic Mass: 2.7
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]+	224.081826	147.2
[M+Na]+	246.063768	157.6
[M-H]-	222.067274	151.6
[M+NH4]+	241.108373	163.9
[M+K]+	262.037708	153.0
[M+H-H2O]+	206.071810	138.0
[M+HCOO]-	268.072751	169.3
[M+CH3COO]-	282.088401	160.2
[M+Na-2H]-	244.049216	155.2
[M]+	223.07400142	148.8
[M]-	223.07509858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe