CID 476246

Chembl298981

Structural Information

Molecular Formula
C16H16N6
SMILES
CCC1=NN=C2N1C3=C(N=CC=C3)N(C4=C2C=CC=N4)CC
InChI
InChI=1S/C16H16N6/c1-3-13-19-20-15-11-7-5-9-17-14(11)21(4-2)16-12(22(13)15)8-6-10-18-16/h5-10H,3-4H2,1-2H3
InChIKey
BFEYUIJMYIIFFO-UHFFFAOYSA-N
Compound name
3,13-diethyl-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

292.14365 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15093 172.2
[M+Na]+ 315.13287 184.5
[M-H]- 291.13637 173.3
[M+NH4]+ 310.17747 184.4
[M+K]+ 331.10681 180.3
[M+H-H2O]+ 275.14091 160.0
[M+HCOO]- 337.14185 186.3
[M+CH3COO]- 351.15750 182.1
[M+Na-2H]- 313.11832 178.5
[M]+ 292.14310 173.1
[M]- 292.14420 173.1
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.