CID 452838

131515-06-5

Structural Information

Molecular Formula
C21H23N3O
SMILES
CC1CN2C3=C(CN1CC(=C)CC4=CC=CC=C4)C=CC=C3NC2=O
InChI
InChI=1S/C21H23N3O/c1-15(11-17-7-4-3-5-8-17)12-23-14-18-9-6-10-19-20(18)24(13-16(23)2)21(25)22-19/h3-10,16H,1,11-14H2,2H3,(H,22,25)
InChIKey
JVLWMPPYEHOTOQ-UHFFFAOYSA-N
Compound name
10-(2-benzylprop-2-enyl)-11-methyl-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

333.1841 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.19138 183.2
[M+Na]+ 356.17332 191.3
[M-H]- 332.17682 187.6
[M+NH4]+ 351.21792 195.9
[M+K]+ 372.14726 187.2
[M+H-H2O]+ 316.18136 174.1
[M+HCOO]- 378.18230 198.0
[M+CH3COO]- 392.19795 192.4
[M+Na-2H]- 354.15877 185.0
[M]+ 333.18355 181.2
[M]- 333.18465 181.2
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.