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]+ 218.128776 148.5
[M+Na]+ 240.110718 157.8
[M-H]- 216.114224 149.0
[M+NH4]+ 235.155323 165.5
[M+K]+ 256.084658 155.4
[M+H-H2O]+ 200.118760 141.2
[M+HCOO]- 262.119701 164.4
[M+CH3COO]- 276.135351 159.7
[M+Na-2H]- 238.096166 154.3
[M]+ 217.12095142 145.3
[M]- 217.12204858 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

literature stripe

Patent stripe

No patent data available for this compound.