CID 3067373

N-(1-methylpropyl)-11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine (e)-2-butenedioate (1:1)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.17288 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 169.1
[M+Na]+ 320.16210 173.8
[M-H]- 296.16560 176.2
[M+NH4]+ 315.20670 182.8
[M+K]+ 336.13604 176.0
[M+H-H2O]+ 280.17014 163.2
[M+HCOO]- 342.17108 186.7
[M+CH3COO]- 356.18673 179.6
[M+Na-2H]- 318.14755 176.0
[M]+ 297.17233 168.9
[M]- 297.17343 168.9
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