CID 465238

Tibo, 5et deriv.

Structural Information

Molecular Formula
C12H15N3O
SMILES
CCC1CN2C3=C(CN1)C=CC=C3NC2=O
InChI
InChI=1S/C12H15N3O/c1-2-9-7-15-11-8(6-13-9)4-3-5-10(11)14-12(15)16/h3-5,9,13H,2,6-7H2,1H3,(H,14,16)
InChIKey
AOXWEXQEEBLNBQ-UHFFFAOYSA-N
Compound name
11-ethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

217.1215 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.12878 148.5
[M+Na]+ 240.11072 157.8
[M-H]- 216.11422 149.0
[M+NH4]+ 235.15532 165.5
[M+K]+ 256.08466 155.4
[M+H-H2O]+ 200.11876 141.2
[M+HCOO]- 262.11970 164.4
[M+CH3COO]- 276.13535 159.7
[M+Na-2H]- 238.09617 154.3
[M]+ 217.12095 145.3
[M]- 217.12205 145.3
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.