CID 3070752

86869-92-3

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

COCC1=NN=C2N1N=CC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C12H11N5O/c1-18-8-11-15-16-12-14-10(7-13-17(11)12)9-5-3-2-4-6-9/h2-7H,8H2,1H3

InChIKey

XLFAEOISSVJMES-UHFFFAOYSA-N

Compound name

3-(methoxymethyl)-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: 241.09636 Da
Monoisotopic Mass: 0.4
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	153.2
[M+Na]+	264.085578	164.9
[M-H]-	240.089084	155.0
[M+NH4]+	259.130183	166.7
[M+K]+	280.059518	159.9
[M+H-H2O]+	224.093620	142.5
[M+HCOO]-	286.094561	173.5
[M+CH3COO]-	300.110211	165.3
[M+Na-2H]-	262.071026	161.7
[M]+	241.09581142	157.1
[M]-	241.09690858	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe