CID 3007376

104940-92-3

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

COC1=CC=C(C=C1)C(=O)C(=C)N2C=NC=N2

InChI

InChI=1S/C12H11N3O2/c1-9(15-8-13-7-14-15)12(16)10-3-5-11(17-2)6-4-10/h3-8H,1H2,2H3

InChIKey

ZNORLGJDLFICNZ-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 229.08513 Da
Monoisotopic Mass: 2.1
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]+	230.09241	149.6
[M+Na]+	252.07435	157.8
[M-H]-	228.07785	152.7
[M+NH4]+	247.11895	164.8
[M+K]+	268.04829	155.0
[M+H-H2O]+	212.08239	140.5
[M+HCOO]-	274.08333	170.3
[M+CH3COO]-	288.09898	189.3
[M+Na-2H]-	250.05980	153.1
[M]+	229.08458	150.9
[M]-	229.08568	150.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.