CID 3067375

81320-42-5

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]+ 298.180156 169.1
[M+Na]+ 320.162098 174.6
[M-H]- 296.165604 176.5
[M+NH4]+ 315.206703 183.1
[M+K]+ 336.136038 176.9
[M+H-H2O]+ 280.170140 163.8
[M+HCOO]- 342.171081 186.2
[M+CH3COO]- 356.186731 180.0
[M+Na-2H]- 318.147546 178.0
[M]+ 297.17233142 169.1
[M]- 297.17342858 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.