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

literature stripe

Patent stripe

patents stripe