CID 3070754

86869-95-6

Structural Information

Molecular Formula

C₁₂H₁₁N₅

SMILES

CCC1=NN=C2N1N=CC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C12H11N5/c1-2-11-15-16-12-14-10(8-13-17(11)12)9-6-4-3-5-7-9/h3-8H,2H2,1H3

InChIKey

YIQMYYRXCWRZLJ-UHFFFAOYSA-N

Compound name

3-ethyl-7-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.10144 Da
Monoisotopic Mass: 1.6
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]+	226.10872	150.3
[M+Na]+	248.09066	162.3
[M-H]-	224.09416	152.1
[M+NH4]+	243.13526	164.6
[M+K]+	264.06460	156.7
[M+H-H2O]+	208.09870	139.7
[M+HCOO]-	270.09964	170.4
[M+CH3COO]-	284.11529	162.6
[M+Na-2H]-	246.07611	158.8
[M]+	225.10089	152.9
[M]-	225.10199	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe