CID 453335

133627-21-1

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)CC
InChI
InChI=1S/C15H16N4O/c1-3-10-7-9-17-14-12(10)18-15(20)11-6-5-8-16-13(11)19(14)4-2/h5-9H,3-4H2,1-2H3,(H,18,20)
InChIKey
GNKSGLUNPBLOCF-UHFFFAOYSA-N
Compound name
2,7-diethyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

268.13242 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 163.7
[M+Na]+ 291.12164 173.3
[M-H]- 267.12514 164.3
[M+NH4]+ 286.16624 176.1
[M+K]+ 307.09558 171.2
[M+H-H2O]+ 251.12968 154.0
[M+HCOO]- 313.13062 177.8
[M+CH3COO]- 327.14627 173.6
[M+Na-2H]- 289.10709 170.1
[M]+ 268.13187 161.4
[M]- 268.13297 161.4
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.