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]+ 280.18083 167.3
[M+Na]+ 302.16277 174.6
[M-H]- 278.16627 170.3
[M+NH4]+ 297.20737 183.3
[M+K]+ 318.13671 170.4
[M+H-H2O]+ 262.17081 158.2
[M+HCOO]- 324.17175 180.8
[M+CH3COO]- 338.18740 176.9
[M+Na-2H]- 300.14822 170.8
[M]+ 279.17300 162.2
[M]- 279.17410 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.