CID 3007410

108664-38-6

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂

SMILES

COC1=CC=C(C=C1)C(=O)C(=C)CN2C=NC=N2

InChI

InChI=1S/C13H13N3O2/c1-10(7-16-9-14-8-15-16)13(17)11-3-5-12(18-2)6-4-11/h3-6,8-9H,1,7H2,2H3

InChIKey

LSMAOAXPPAMNHA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 243.10077 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]+	244.108046	154.2
[M+Na]+	266.089988	161.9
[M-H]-	242.093494	157.0
[M+NH4]+	261.134593	168.8
[M+K]+	282.063928	158.9
[M+H-H2O]+	226.098030	144.8
[M+HCOO]-	288.098971	174.5
[M+CH3COO]-	302.114621	192.3
[M+Na-2H]-	264.075436	157.1
[M]+	243.10022142	155.8
[M]-	243.10131858	155.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.