CID 3067379

N-isopropyl 2-(dibenzo(b,e) 1,4-dioxepin-11-yl)ethylamine fumarate [french]

Structural Information

Molecular Formula
C18H21NO2
SMILES
CC(C)NCCC1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C18H21NO2/c1-13(2)19-12-11-16-14-7-3-4-8-15(14)20-17-9-5-6-10-18(17)21-16/h3-10,13,16,19H,11-12H2,1-2H3
InChIKey
SBBQOAAWPYKTIG-UHFFFAOYSA-N
Compound name
N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 164.4
[M+Na]+ 306.14645 169.6
[M-H]- 282.14995 171.8
[M+NH4]+ 301.19105 178.7
[M+K]+ 322.12039 172.0
[M+H-H2O]+ 266.15449 158.8
[M+HCOO]- 328.15543 182.4
[M+CH3COO]- 342.17108 175.5
[M+Na-2H]- 304.13190 171.9
[M]+ 283.15668 164.0
[M]- 283.15778 164.0
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