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]+ 293.150926 173.5
[M+Na]+ 315.132868 186.7
[M-H]- 291.136374 175.0
[M+NH4]+ 310.177473 186.0
[M+K]+ 331.106808 182.5
[M+H-H2O]+ 275.140910 161.6
[M+HCOO]- 337.141851 187.6
[M+CH3COO]- 351.157501 183.7
[M+Na-2H]- 313.118316 179.0
[M]+ 292.14310142 174.8
[M]- 292.14419858 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.