CID 25134253

N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

Structural Information

Molecular Formula
C18H27BrN2O3S
SMILES
COC1=CC(=CC(=C1OC)CN2CCC(CC2)NC(=O)CCCS)Br
InChI
InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
InChIKey
HESMISSJMKCCAV-UHFFFAOYSA-N
Compound name
N-[1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

430.0926 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09988 184.9
[M+Na]+ 453.08182 192.1
[M-H]- 429.08532 191.4
[M+NH4]+ 448.12642 197.8
[M+K]+ 469.05576 179.7
[M+H-H2O]+ 413.08986 182.2
[M+HCOO]- 475.09080 196.0
[M+CH3COO]- 489.10645 223.9
[M+Na-2H]- 451.06727 184.3
[M]+ 430.09205 206.0
[M]- 430.09315 206.0
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