CID 16074330

916151-00-3

Structural Information

Molecular Formula

C₁₀H₆N₄O

SMILES

C1=CC(=CC=C1C#N)N2C=C(N=N2)C=O

InChI

InChI=1S/C10H6N4O/c11-5-8-1-3-10(4-2-8)14-6-9(7-15)12-13-14/h1-4,6-7H

InChIKey

AHSDSROFQPCBPI-UHFFFAOYSA-N

Compound name

4-(4-formyltriazol-1-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 198.05415 Da
Monoisotopic Mass: 0.9
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]+	199.06143	139.6
[M+Na]+	221.04337	151.0
[M-H]-	197.04687	140.9
[M+NH4]+	216.08797	154.1
[M+K]+	237.01731	146.6
[M+H-H2O]+	181.05141	123.4
[M+HCOO]-	243.05235	158.2
[M+CH3COO]-	257.06800	150.9
[M+Na-2H]-	219.02882	144.8
[M]+	198.05360	135.1
[M]-	198.05470	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe