CID 3078591

Brn 4487266

Structural Information

Molecular Formula
C16H19N3
SMILES
CN1CCN2CC3=CC=CC=C3N4C=CC=C4C2C1
InChI
InChI=1S/C16H19N3/c1-17-9-10-18-11-13-5-2-3-6-14(13)19-8-4-7-15(19)16(18)12-17/h2-8,16H,9-12H2,1H3
InChIKey
CTKSMRBGSDARQC-UHFFFAOYSA-N
Compound name
9-methyl-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

253.1579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.16518 159.4
[M+Na]+ 276.14712 171.1
[M+NH4]+ 271.19172 168.3
[M+K]+ 292.12106 166.1
[M-H]- 252.15062 161.7
[M+Na-2H]- 274.13257 163.6
[M]+ 253.15735 161.8
[M]- 253.15845 161.8
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.