CID 9575346

1-(1-aza-4-phenylbuta-1,3-dienyl)-1,2,4-triazole

Structural Information

Molecular Formula

C₁₁H₁₀N₄

SMILES

C1=CC=C(C=C1)/C=C/C=N/N2C=NC=N2

InChI

InChI=1S/C11H10N4/c1-2-5-11(6-3-1)7-4-8-13-15-10-12-9-14-15/h1-10H/b7-4+,13-8+

InChIKey

BSTVBELEAILQSQ-ZAUJTXRMSA-N

Compound name

(E,E)-3-phenyl-N-(1,2,4-triazol-1-yl)prop-2-en-1-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 198.09055 Da
Monoisotopic Mass: 2.2
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]+	199.097826	142.2
[M+Na]+	221.079768	150.4
[M-H]-	197.083274	146.1
[M+NH4]+	216.124373	159.2
[M+K]+	237.053708	146.7
[M+H-H2O]+	181.087810	132.3
[M+HCOO]-	243.088751	167.4
[M+CH3COO]-	257.104401	155.1
[M+Na-2H]-	219.065216	150.3
[M]+	198.09000142	142.2
[M]-	198.09109858	142.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.