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]+ 257.164836 161.1
[M+Na]+ 279.146778 167.7
[M-H]- 255.150284 163.2
[M+NH4]+ 274.191383 178.3
[M+K]+ 295.120718 165.6
[M+H-H2O]+ 239.154820 154.6
[M+HCOO]- 301.155761 174.7
[M+CH3COO]- 315.171411 171.2
[M+Na-2H]- 277.132226 161.8
[M]+ 256.15701142 156.6
[M]- 256.15810858 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.