CID 476245

Chembl45912

Structural Information

Molecular Formula
C16H16N6
SMILES
CCN1C2=C(C=CC=N2)C3=NN=C(N3C4=C(C=CN=C41)C)C
InChI
InChI=1S/C16H16N6/c1-4-21-14-12(6-5-8-17-14)15-20-19-11(3)22(15)13-10(2)7-9-18-16(13)21/h5-9H,4H2,1-3H3
InChIKey
WYTLEYPPMCNPJZ-UHFFFAOYSA-N
Compound name
13-ethyl-3,18-dimethyl-2,4,5,11,13,15-hexazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.14365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15093 173.5
[M+Na]+ 315.13287 186.7
[M-H]- 291.13637 175.0
[M+NH4]+ 310.17747 186.0
[M+K]+ 331.10681 182.5
[M+H-H2O]+ 275.14091 161.6
[M+HCOO]- 337.14185 187.6
[M+CH3COO]- 351.15750 183.7
[M+Na-2H]- 313.11832 179.0
[M]+ 292.14310 174.8
[M]- 292.14420 174.8
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.