CID 453332

133627-18-6

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C(C=CN=C31)C)C
InChI
InChI=1S/C15H16N4O/c1-4-19-13-11(6-5-8-16-13)15(20)18(3)12-10(2)7-9-17-14(12)19/h5-9H,4H2,1-3H3
InChIKey
ZNNMUOCGWLGZDZ-UHFFFAOYSA-N
Compound name
2-ethyl-7,9-dimethyl-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

3
References

0
Patents

268.13242 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 163.4
[M+Na]+ 291.12164 174.3
[M-H]- 267.12514 165.7
[M+NH4]+ 286.16624 176.7
[M+K]+ 307.09558 172.9
[M+H-H2O]+ 251.12968 153.6
[M+HCOO]- 313.13062 178.9
[M+CH3COO]- 327.14627 174.3
[M+Na-2H]- 289.10709 169.5
[M]+ 268.13187 163.2
[M]- 268.13297 163.2
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.