CID 28425

Benzoctamine

Structural Information

Molecular Formula
C18H19N
SMILES
CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24
InChI
InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3
InChIKey
GNRXCIONJWKSEA-UHFFFAOYSA-N
Compound name
N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

16
References

3465
Patents

249.15175 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.15903 154.6
[M+Na]+ 272.14097 169.4
[M+NH4]+ 267.18557 168.9
[M+K]+ 288.11491 156.9
[M-H]- 248.14447 159.0
[M+Na-2H]- 270.12642 160.3
[M]+ 249.15120 158.5
[M]- 249.15230 158.5
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

patents stripe