CID 3007374

104940-93-4

Structural Information

Molecular Formula

C₁₂H₈N₄O

SMILES

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

InChI

InChI=1S/C12H8N4O/c1-9(16-8-14-7-15-16)12(17)11-4-2-10(6-13)3-5-11/h2-5,7-8H,1H2

InChIKey

FKIYJUANPDPZBI-UHFFFAOYSA-N

Compound name

4-[2-(1,2,4-triazol-1-yl)prop-2-enoyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 224.06981 Da
Monoisotopic Mass: 1.9
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]+	225.07709	149.9
[M+Na]+	247.05903	159.4
[M-H]-	223.06253	150.9
[M+NH4]+	242.10363	163.0
[M+K]+	263.03297	154.8
[M+H-H2O]+	207.06707	133.3
[M+HCOO]-	269.06801	166.3
[M+CH3COO]-	283.08366	199.9
[M+Na-2H]-	245.04448	152.6
[M]+	224.06926	144.0
[M]-	224.07036	144.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.