CID 3070765

86870-06-6

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

CC1=NN=C2N1N=CC(=N2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C12H11N5O/c1-8-15-16-12-14-11(7-13-17(8)12)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3

InChIKey

MTUNCEYDAHAALF-UHFFFAOYSA-N

Compound name

7-(4-methoxyphenyl)-3-methyl-[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: 241.09636 Da
Monoisotopic Mass: 1.1
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]+	242.103636	154.2
[M+Na]+	264.085578	166.9
[M-H]-	240.089084	156.4
[M+NH4]+	259.130183	168.0
[M+K]+	280.059518	161.8
[M+H-H2O]+	224.093620	143.7
[M+HCOO]-	286.094561	174.4
[M+CH3COO]-	300.110211	166.6
[M+Na-2H]-	262.071026	161.9
[M]+	241.09581142	158.5
[M]-	241.09690858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe