CID 168889

Oxifungin

Structural Information

Molecular Formula

C₁₃H₁₂N₄O

SMILES

C1=CC=C(C=C1)OCC2=NC3=C(C=CN=C3)NN2

InChI

InChI=1S/C13H12N4O/c1-2-4-10(5-3-1)18-9-13-15-12-8-14-7-6-11(12)16-17-13/h1-8,16H,9H2,(H,15,17)

InChIKey

NSOWETRRDBSIFL-UHFFFAOYSA-N

Compound name

3-(phenoxymethyl)-1,2-dihydropyrido[3,4-e][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 497
Patents: 240.1011 Da
Monoisotopic Mass: 2.4
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]+	241.108376	154.3
[M+Na]+	263.090318	161.8
[M-H]-	239.093824	153.2
[M+NH4]+	258.134923	165.3
[M+K]+	279.064258	155.1
[M+H-H2O]+	223.098360	143.9
[M+HCOO]-	285.099301	169.0
[M+CH3COO]-	299.114951	163.7
[M+Na-2H]-	261.075766	163.6
[M]+	240.10055142	150.3
[M]-	240.10164858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe