CID 3007377

104940-86-5

Structural Information

Molecular Formula

C₁₇H₁₃N₃O

SMILES

C=C(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)N3C=NC=N3

InChI

InChI=1S/C17H13N3O/c1-13(20-12-18-11-19-20)17(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H2

InChIKey

SJLUISIQUMIWGM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 275.10587 Da
Monoisotopic Mass: 3.8
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]+	276.11315	163.2
[M+Na]+	298.09509	170.5
[M-H]-	274.09859	169.0
[M+NH4]+	293.13969	175.9
[M+K]+	314.06903	165.1
[M+H-H2O]+	258.10313	152.6
[M+HCOO]-	320.10407	183.2
[M+CH3COO]-	334.11972	174.1
[M+Na-2H]-	296.08054	166.3
[M]+	275.10532	162.1
[M]-	275.10642	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe