CID 3067367

(+-)-1-(2-(11h-dibenzo(b,e)(1,4)dioxepin-11-yl)ethyl)pyrrolidine hydrochloride

Structural Information

Molecular Formula
C19H21NO2
SMILES
C1CCN(C1)CCC2C3=CC=CC=C3OC4=CC=CC=C4O2
InChI
InChI=1S/C19H21NO2/c1-2-8-16-15(7-1)17(11-14-20-12-5-6-13-20)22-19-10-4-3-9-18(19)21-16/h1-4,7-10,17H,5-6,11-14H2
InChIKey
AGYXQBXQVHXTNI-UHFFFAOYSA-N
Compound name
1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

295.15723 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 167.3
[M+Na]+ 318.14645 172.7
[M-H]- 294.14995 175.9
[M+NH4]+ 313.19105 181.3
[M+K]+ 334.12039 172.7
[M+H-H2O]+ 278.15449 160.6
[M+HCOO]- 340.15543 183.0
[M+CH3COO]- 354.17108 177.8
[M+Na-2H]- 316.13190 171.8
[M]+ 295.15668 164.3
[M]- 295.15778 164.3
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