CID 453611

Chembl421226

Structural Information

Molecular Formula
C16H20N2O
SMILES
CC1CC2C3=C(CN1CC(=C)C)C=CC=C3NC2=O
InChI
InChI=1S/C16H20N2O/c1-10(2)8-18-9-12-5-4-6-14-15(12)13(7-11(18)3)16(19)17-14/h4-6,11,13H,1,7-9H2,2-3H3,(H,17,19)
InChIKey
DBBXHLGHICZSRG-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-methylprop-2-enyl)-3,10-diazatricyclo[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

256.15756 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 161.1
[M+Na]+ 279.14678 167.7
[M-H]- 255.15028 163.2
[M+NH4]+ 274.19138 178.3
[M+K]+ 295.12072 165.6
[M+H-H2O]+ 239.15482 154.6
[M+HCOO]- 301.15576 174.7
[M+CH3COO]- 315.17141 171.2
[M+Na-2H]- 277.13223 161.8
[M]+ 256.15701 156.6
[M]- 256.15811 156.6
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.