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
1
Annotation Hits

0
References

281
Patents

222.09055 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09783 149.9
[M+Na]+ 245.07977 159.4
[M-H]- 221.08327 151.8
[M+NH4]+ 240.12437 163.2
[M+K]+ 261.05371 153.6
[M+H-H2O]+ 205.08781 139.0
[M+HCOO]- 267.08875 168.7
[M+CH3COO]- 281.10440 161.3
[M+Na-2H]- 243.06522 161.0
[M]+ 222.09000 149.5
[M]- 222.09110 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.