CID 54946

(s)-(-)-2-((3-bromo-2,6-diethoxybenzamido)methyl)-1-ethylpyrrolidine hydrochloride

Structural Information

Molecular Formula
C18H27BrN2O3
SMILES
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC
InChI
InChI=1S/C18H27BrN2O3/c1-4-21-11-7-8-13(21)12-20-18(22)16-15(23-5-2)10-9-14(19)17(16)24-6-3/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKey
COUNHWNBSLLUAL-ZDUSSCGKSA-N
Compound name
3-bromo-2,6-diethoxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1205 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.127776 189.8
[M+Na]+ 421.109718 197.8
[M-H]- 397.113224 196.9
[M+NH4]+ 416.154323 205.2
[M+K]+ 437.083658 186.3
[M+H-H2O]+ 381.117760 187.0
[M+HCOO]- 443.118701 207.6
[M+CH3COO]- 457.134351 220.1
[M+Na-2H]- 419.095166 188.8
[M]+ 398.11995142 210.6
[M]- 398.12104858 210.6
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

No patent data available for this compound.