CID 3067377

(+-)-n-methyl-11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine

Structural Information

Molecular Formula
C16H17NO2
SMILES
CNCCC1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C16H17NO2/c1-17-11-10-14-12-6-2-3-7-13(12)18-15-8-4-5-9-16(15)19-14/h2-9,14,17H,10-11H2,1H3
InChIKey
SVEWPCDNTFNAIF-UHFFFAOYSA-N
Compound name
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

255.12593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 160.8
[M+Na]+ 278.11515 173.2
[M+NH4]+ 273.15975 169.5
[M+K]+ 294.08909 166.8
[M-H]- 254.11865 167.3
[M+Na-2H]- 276.10060 166.4
[M]+ 255.12538 164.7
[M]- 255.12648 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe