CID 476242

Chembl295165

Structural Information

Molecular Formula
C14H12N6
SMILES
CCN1C2=C(C=CC=N2)C3=NN=CN3C4=C1N=CC=C4
InChI
InChI=1S/C14H12N6/c1-2-19-12-10(5-3-7-15-12)13-18-17-9-20(13)11-6-4-8-16-14(11)19/h3-9H,2H2,1H3
InChIKey
IBZBLAYNEHENJS-UHFFFAOYSA-N
Compound name
13-ethyl-2,4,5,11,13,15-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.11234 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11962 162.3
[M+Na]+ 287.10156 174.6
[M-H]- 263.10506 163.4
[M+NH4]+ 282.14616 175.3
[M+K]+ 303.07550 170.8
[M+H-H2O]+ 247.10960 150.3
[M+HCOO]- 309.11054 177.2
[M+CH3COO]- 323.12619 172.8
[M+Na-2H]- 285.08701 170.4
[M]+ 264.11179 162.3
[M]- 264.11289 162.3
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.