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]+ 293.150926 172.2
[M+Na]+ 315.132868 184.5
[M-H]- 291.136374 173.3
[M+NH4]+ 310.177473 184.4
[M+K]+ 331.106808 180.3
[M+H-H2O]+ 275.140910 160.0
[M+HCOO]- 337.141851 186.3
[M+CH3COO]- 351.157501 182.1
[M+Na-2H]- 313.118316 178.5
[M]+ 292.14310142 173.1
[M]- 292.14419858 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.