CID 460389

Chembl2115325

Structural Information

Molecular Formula
C14H15N5O
SMILES
CCN1C2=C(N=CC=C2)N(C(=O)C3=C1N=CC(=C3)N)C
InChI
InChI=1S/C14H15N5O/c1-3-19-11-5-4-6-16-13(11)18(2)14(20)10-7-9(15)8-17-12(10)19/h4-8H,3,15H2,1-2H3
InChIKey
DDKCEJAJSTYOFA-UHFFFAOYSA-N
Compound name
6-amino-2-ethyl-10-methyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.12766 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13494 164.6
[M+Na]+ 292.11688 175.2
[M-H]- 268.12038 166.7
[M+NH4]+ 287.16148 177.4
[M+K]+ 308.09082 174.1
[M+H-H2O]+ 252.12492 154.6
[M+HCOO]- 314.12586 180.9
[M+CH3COO]- 328.14151 175.2
[M+Na-2H]- 290.10233 170.8
[M]+ 269.12711 162.7
[M]- 269.12821 162.7
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.