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]+ 399.12778 189.8
[M+Na]+ 421.10972 197.8
[M-H]- 397.11322 196.9
[M+NH4]+ 416.15432 205.2
[M+K]+ 437.08366 186.3
[M+H-H2O]+ 381.11776 187.0
[M+HCOO]- 443.11870 207.6
[M+CH3COO]- 457.13435 220.1
[M+Na-2H]- 419.09517 188.8
[M]+ 398.11995 210.6
[M]- 398.12105 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.