CID 453605

136723-04-1

Structural Information

Molecular Formula
C17H23N3O
SMILES
CCCN1CC2=C3C(=CC=C2)N(C(=O)N3CC1C)CC=C
InChI
InChI=1S/C17H23N3O/c1-4-9-18-12-14-7-6-8-15-16(14)20(11-13(18)3)17(21)19(15)10-5-2/h5-8,13H,2,4,9-12H2,1,3H3
InChIKey
PTAMADXZQDBKRB-UHFFFAOYSA-N
Compound name
11-methyl-3-prop-2-enyl-10-propyl-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

285.1841 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.19138 168.8
[M+Na]+ 308.17332 178.7
[M-H]- 284.17682 171.7
[M+NH4]+ 303.21792 184.9
[M+K]+ 324.14726 176.2
[M+H-H2O]+ 268.18136 160.6
[M+HCOO]- 330.18230 185.9
[M+CH3COO]- 344.19795 179.8
[M+Na-2H]- 306.15877 171.4
[M]+ 285.18355 170.5
[M]- 285.18465 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.