CID 54793

11h-dibenzo(b,e)(1,4)dioxepin-11-propanamine, n,n-dimethyl-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C18H21NO2
SMILES
CN(C)CCCC1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C18H21NO2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3
InChIKey
HSNPNVKJSZABAC-UHFFFAOYSA-N
Compound name
3-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 164.2
[M+Na]+ 306.14645 169.8
[M-H]- 282.14995 172.9
[M+NH4]+ 301.19105 179.2
[M+K]+ 322.12039 172.9
[M+H-H2O]+ 266.15449 158.4
[M+HCOO]- 328.15543 183.6
[M+CH3COO]- 342.17108 175.9
[M+Na-2H]- 304.13190 172.1
[M]+ 283.15668 165.5
[M]- 283.15778 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe