CID 476253

Chembl42132

Structural Information

Molecular Formula
C16H15N5
SMILES
CCN1C2=C(C=CC=N2)C3=NC=C(N3C4=C1N=CC=C4)C
InChI
InChI=1S/C16H15N5/c1-3-20-14-12(6-4-8-17-14)15-19-10-11(2)21(15)13-7-5-9-18-16(13)20/h4-10H,3H2,1-2H3
InChIKey
BFLKQCLCTWVXBH-UHFFFAOYSA-N
Compound name
13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[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

1
References

0
Patents

277.13275 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14003 167.2
[M+Na]+ 300.12197 179.3
[M-H]- 276.12547 169.6
[M+NH4]+ 295.16657 181.3
[M+K]+ 316.09591 175.5
[M+H-H2O]+ 260.13001 156.4
[M+HCOO]- 322.13095 182.7
[M+CH3COO]- 336.14660 178.0
[M+Na-2H]- 298.10742 173.7
[M]+ 277.13220 167.7
[M]- 277.13330 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.