CID 453318

133627-05-1

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCCCN1C2=C(C=CC=N2)C(=O)NC3=C1N=CC=C3
InChI
InChI=1S/C15H16N4O/c1-2-3-10-19-13-11(6-4-8-16-13)15(20)18-12-7-5-9-17-14(12)19/h4-9H,2-3,10H2,1H3,(H,18,20)
InChIKey
GMIZADBOCVRYPL-UHFFFAOYSA-N
Compound name
2-butyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.13242 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 163.0
[M+Na]+ 291.12164 171.7
[M-H]- 267.12514 163.2
[M+NH4]+ 286.16624 175.0
[M+K]+ 307.09558 169.4
[M+H-H2O]+ 251.12968 153.0
[M+HCOO]- 313.13062 177.1
[M+CH3COO]- 327.14627 172.6
[M+Na-2H]- 289.10709 170.2
[M]+ 268.13187 160.3
[M]- 268.13297 160.3
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.