CID 41370

Triafungin

Structural Information

Molecular Formula

C₁₃H₁₀N₄

SMILES

C1=CC=C(C=C1)CC2=NC3=C(C=CN=C3)N=N2

InChI

InChI=1S/C13H10N4/c1-2-4-10(5-3-1)8-13-15-12-9-14-7-6-11(12)16-17-13/h1-7,9H,8H2

InChIKey

ROINDGIBYTXRFE-UHFFFAOYSA-N

Compound name

3-benzylpyrido[3,4-e][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 286
Patents: 222.09055 Da
Monoisotopic Mass: 1.5
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]+	223.097826	149.9
[M+Na]+	245.079768	159.4
[M-H]-	221.083274	151.8
[M+NH4]+	240.124373	163.2
[M+K]+	261.053708	153.6
[M+H-H2O]+	205.087810	139.0
[M+HCOO]-	267.088751	168.7
[M+CH3COO]-	281.104401	161.3
[M+Na-2H]-	243.065216	161.0
[M]+	222.09000142	149.5
[M]-	222.09109858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe