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]+ 314.22270 178.2
[M+Na]+ 336.20464 186.7
[M-H]- 312.20814 179.7
[M+NH4]+ 331.24924 192.6
[M+K]+ 352.17858 183.7
[M+H-H2O]+ 296.21268 170.2
[M+HCOO]- 358.21362 192.4
[M+CH3COO]- 372.22927 187.7
[M+Na-2H]- 334.19009 178.4
[M]+ 313.21487 178.3
[M]- 313.21597 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.