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

3777
Patents

249.15175 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.159026 154.4
[M+Na]+ 272.140968 159.6
[M-H]- 248.144474 156.6
[M+NH4]+ 267.185573 177.8
[M+K]+ 288.114908 154.1
[M+H-H2O]+ 232.149010 145.7
[M+HCOO]- 294.149951 168.8
[M+CH3COO]- 308.165601 164.9
[M+Na-2H]- 270.126416 166.6
[M]+ 249.15120142 155.1
[M]- 249.15229858 155.1
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