CID 9977044

25b-nbome

Structural Information

Molecular Formula
C18H22BrNO3
SMILES
COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC
InChI
InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
InChIKey
SUXGNJVVBGJEFB-UHFFFAOYSA-N
Compound name
2-(4-bromo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

259
Patents

379.0783 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08558 181.8
[M+Na]+ 402.06752 185.9
[M+NH4]+ 397.11212 185.7
[M+K]+ 418.04146 183.9
[M-H]- 378.07102 184.6
[M+Na-2H]- 400.05297 185.8
[M]+ 379.07775 182.1
[M]- 379.07885 182.1
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