CID 3077755

135446-07-0

Structural Information

Molecular Formula

C₁₅H₁₄N₆O

SMILES

CC1=NN=C2N1C(=O)N(C3=C2N(C=N3)C)CC4=CC=CC=C4

InChI

InChI=1S/C15H14N6O/c1-10-17-18-14-12-13(16-9-19(12)2)20(15(22)21(10)14)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3

InChIKey

VTLXSLBNOQBUGC-UHFFFAOYSA-N

Compound name

6-benzyl-3,9-dimethyl-[1,2,4]triazolo[3,4-f]purin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 294.1229 Da
Monoisotopic Mass: 1.0
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]+	295.130176	169.9
[M+Na]+	317.112118	185.2
[M-H]-	293.115624	173.3
[M+NH4]+	312.156723	183.4
[M+K]+	333.086058	178.3
[M+H-H2O]+	277.120160	159.6
[M+HCOO]-	339.121101	189.7
[M+CH3COO]-	353.136751	182.1
[M+Na-2H]-	315.097566	174.3
[M]+	294.12235142	176.8
[M]-	294.12344858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.