CID 3070770

86870-11-3

Structural Information

Molecular Formula

C₁₂H₁₁N₅

SMILES

CC1=CC=C(C=C1)C2=NC3=NN=C(N3N=C2)C

InChI

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

InChIKey

OCLAHXLLZKCETP-UHFFFAOYSA-N

Compound name

3-methyl-7-(4-methylphenyl)-[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: 1.5
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	151.3
[M+Na]+	248.09066	164.2
[M-H]-	224.09416	153.5
[M+NH4]+	243.13526	165.8
[M+K]+	264.06460	158.5
[M+H-H2O]+	208.09870	141.0
[M+HCOO]-	270.09964	171.4
[M+CH3COO]-	284.11529	163.9
[M+Na-2H]-	246.07611	158.9
[M]+	225.10089	154.2
[M]-	225.10199	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe