CID 3067375

(+-)-n-t-butyl-11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine fumarate

Structural Information

Molecular Formula
C19H23NO2
SMILES
CC(C)(C)NCCC1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C19H23NO2/c1-19(2,3)20-13-12-16-14-8-4-5-9-15(14)21-17-10-6-7-11-18(17)22-16/h4-11,16,20H,12-13H2,1-3H3
InChIKey
LIMGFZBBHUZEPW-UHFFFAOYSA-N
Compound name
N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-2-methylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17288 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 169.1
[M+Na]+ 320.16210 174.6
[M-H]- 296.16560 176.5
[M+NH4]+ 315.20670 183.1
[M+K]+ 336.13604 176.9
[M+H-H2O]+ 280.17014 163.8
[M+HCOO]- 342.17108 186.2
[M+CH3COO]- 356.18673 180.0
[M+Na-2H]- 318.14755 178.0
[M]+ 297.17233 169.1
[M]- 297.17343 169.1
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

No patent data available for this compound.