CID 3072791

144109-12-6

Structural Information

Molecular Formula
C18H21N3
SMILES
C=CCN1CCN2CC3=CC=CC=C3N4C=CC=C4C2C1
InChI
InChI=1S/C18H21N3/c1-2-9-19-11-12-20-13-15-6-3-4-7-16(15)21-10-5-8-17(21)18(20)14-19/h2-8,10,18H,1,9,11-14H2
InChIKey
AIDLHSHXZFANTP-UHFFFAOYSA-N
Compound name
9-prop-2-enyl-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.17355 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.180826 167.3
[M+Na]+ 302.162768 174.6
[M-H]- 278.166274 170.3
[M+NH4]+ 297.207373 183.3
[M+K]+ 318.136708 170.4
[M+H-H2O]+ 262.170810 158.2
[M+HCOO]- 324.171751 180.8
[M+CH3COO]- 338.187401 176.9
[M+Na-2H]- 300.148216 170.8
[M]+ 279.17300142 162.2
[M]- 279.17409858 162.2
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.