CID 11622528

80819-67-6

Structural Information

Molecular Formula

C₁₁H₁₁N₃O

SMILES

CC(=O)C1=CN(N=N1)CC2=CC=CC=C2

InChI

InChI=1S/C11H11N3O/c1-9(15)11-8-14(13-12-11)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3

InChIKey

XDYCFDHINZDZPZ-UHFFFAOYSA-N

Compound name

1-(1-benzyltriazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 201.09021 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]+	202.097486	143.1
[M+Na]+	224.079428	151.9
[M-H]-	200.082934	146.1
[M+NH4]+	219.124033	159.7
[M+K]+	240.053368	148.9
[M+H-H2O]+	184.087470	134.1
[M+HCOO]-	246.088411	164.7
[M+CH3COO]-	260.104061	184.3
[M+Na-2H]-	222.064876	148.2
[M]+	201.08966142	143.9
[M]-	201.09075858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe