CID 200274

1472-54-4

Structural Information

Molecular Formula
C17H21NO2
SMILES
COC1=C(C=C(C=C1)CCNCC2=CC=CC=C2)OC
InChI
InChI=1S/C17H21NO2/c1-19-16-9-8-14(12-17(16)20-2)10-11-18-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKey
YKCAEQUWYQHAPP-UHFFFAOYSA-N
Compound name
N-benzyl-2-(3,4-dimethoxyphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

271.15723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 163.8
[M+Na]+ 294.14645 170.0
[M-H]- 270.14995 170.2
[M+NH4]+ 289.19105 179.8
[M+K]+ 310.12039 166.4
[M+H-H2O]+ 254.15449 155.5
[M+HCOO]- 316.15543 188.6
[M+CH3COO]- 330.17108 202.2
[M+Na-2H]- 292.13190 169.2
[M]+ 271.15668 166.8
[M]- 271.15778 166.8
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