CID 3046018

Brn 0490643

Structural Information

Molecular Formula
C18H20N2O
SMILES
CNC1CN(C1)C2C3=CC=CC=C3COC4=CC=CC=C24
InChI
InChI=1S/C18H20N2O/c1-19-14-10-20(11-14)18-15-7-3-2-6-13(15)12-21-17-9-5-4-8-16(17)18/h2-9,14,18-19H,10-12H2,1H3
InChIKey
QEKFVFVDHXCESG-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylazetidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

280.15756 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16484 162.6
[M+Na]+ 303.14678 167.9
[M-H]- 279.15028 170.7
[M+NH4]+ 298.19138 171.1
[M+K]+ 319.12072 170.2
[M+H-H2O]+ 263.15482 151.3
[M+HCOO]- 325.15576 179.4
[M+CH3COO]- 339.17141 172.9
[M+Na-2H]- 301.13223 169.1
[M]+ 280.15701 167.2
[M]- 280.15811 167.2
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

patents stripe