CID 484343

11-ethyl-5h-pyrido[[?]]pyrrolo[[?]][1,2,5]triazepin-6-one

Structural Information

Molecular Formula
C12H12N4O
SMILES
CCN1C2=C(C=CC=N2)NC(=O)C3=CC=CN31
InChI
InChI=1S/C12H12N4O/c1-2-15-11-9(5-3-7-13-11)14-12(17)10-6-4-8-16(10)15/h3-8H,2H2,1H3,(H,14,17)
InChIKey
MSEAFYZVVCWZAX-UHFFFAOYSA-N
Compound name
2-ethyl-2,3,9,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),4,6,11,13-pentaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.1011 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10838 150.6
[M+Na]+ 251.09032 160.5
[M-H]- 227.09382 151.6
[M+NH4]+ 246.13492 166.0
[M+K]+ 267.06426 158.5
[M+H-H2O]+ 211.09836 141.4
[M+HCOO]- 273.09930 166.6
[M+CH3COO]- 287.11495 161.7
[M+Na-2H]- 249.07577 156.3
[M]+ 228.10055 147.8
[M]- 228.10165 147.8
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.