CID 460483

R86080

Structural Information

Molecular Formula
C19H27N3O
SMILES
CCC(=CCN1CC2=C3C(=CC(=C2)C)NC(=O)N3CC1C)CC
InChI
InChI=1S/C19H27N3O/c1-5-15(6-2)7-8-21-12-16-9-13(3)10-17-18(16)22(11-14(21)4)19(23)20-17/h7,9-10,14H,5-6,8,11-12H2,1-4H3,(H,20,23)
InChIKey
FRQXZJLDAFHXAZ-UHFFFAOYSA-N
Compound name
10-(3-ethylpent-2-enyl)-6,11-dimethyl-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

3
References

0
Patents

313.21542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.222696 178.2
[M+Na]+ 336.204638 186.7
[M-H]- 312.208144 179.7
[M+NH4]+ 331.249243 192.6
[M+K]+ 352.178578 183.7
[M+H-H2O]+ 296.212680 170.2
[M+HCOO]- 358.213621 192.4
[M+CH3COO]- 372.229271 187.7
[M+Na-2H]- 334.190086 178.4
[M]+ 313.21487142 178.3
[M]- 313.21596858 178.3
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.