CID 6451106

131515-08-7

Structural Information

Molecular Formula
C20H21N3O
SMILES
CC1CN2C3=C(CN1C/C=C/C4=CC=CC=C4)C=CC=C3NC2=O
InChI
InChI=1S/C20H21N3O/c1-15-13-23-19-17(10-5-11-18(19)21-20(23)24)14-22(15)12-6-9-16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3,(H,21,24)/b9-6+
InChIKey
WRLCBOFBNURUFU-RMKNXTFCSA-N
Compound name
11-methyl-10-[(E)-3-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.17574 179.7
[M+Na]+ 342.15768 188.6
[M-H]- 318.16118 184.1
[M+NH4]+ 337.20228 193.1
[M+K]+ 358.13162 184.1
[M+H-H2O]+ 302.16572 170.5
[M+HCOO]- 364.16666 195.8
[M+CH3COO]- 378.18231 189.3
[M+Na-2H]- 340.14313 182.9
[M]+ 319.16791 177.8
[M]- 319.16901 177.8
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.