CID 452844

131515-12-3

Structural Information

Molecular Formula
C20H21N3O
SMILES
CC1CN2C3=C(CN1CC(=C)C4=CC=CC=C4)C=CC=C3NC2=O
InChI
InChI=1S/C20H21N3O/c1-14(16-7-4-3-5-8-16)11-22-13-17-9-6-10-18-19(17)23(12-15(22)2)20(24)21-18/h3-10,15H,1,11-13H2,2H3,(H,21,24)
InChIKey
ZVKBBTVDGWBBOO-UHFFFAOYSA-N
Compound name
11-methyl-10-(2-phenylprop-2-enyl)-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

319.16846 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.17574 178.9
[M+Na]+ 342.15768 187.4
[M-H]- 318.16118 183.4
[M+NH4]+ 337.20228 192.1
[M+K]+ 358.13162 183.5
[M+H-H2O]+ 302.16572 169.9
[M+HCOO]- 364.16666 194.0
[M+CH3COO]- 378.18231 188.4
[M+Na-2H]- 340.14313 181.2
[M]+ 319.16791 176.6
[M]- 319.16901 176.6
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.