CID 3070753

86869-94-5

Structural Information

Molecular Formula

C₁₃H₁₃N₅

SMILES

CC(C)C1=NN=C2N1N=CC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C13H13N5/c1-9(2)12-16-17-13-15-11(8-14-18(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3

InChIKey

IMTFABUOPLELBG-UHFFFAOYSA-N

Compound name

7-phenyl-3-propan-2-yl-[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: 239.1171 Da
Monoisotopic Mass: 1.9
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]+	240.12438	154.9
[M+Na]+	262.10632	166.0
[M-H]-	238.10982	156.7
[M+NH4]+	257.15092	168.5
[M+K]+	278.08026	160.7
[M+H-H2O]+	222.11436	144.2
[M+HCOO]-	284.11530	173.6
[M+CH3COO]-	298.13095	166.6
[M+Na-2H]-	260.09177	161.8
[M]+	239.11655	157.2
[M]-	239.11765	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe