CID 24764441

4-bromo-2-{[(2r)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

Structural Information

Molecular Formula
C18H18BrClN2O
SMILES
C1C[C@@H](N(C1)C(=O)C2=C(C=CC(=C2)Br)N)CC3=CC=CC=C3Cl
InChI
InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
InChIKey
JEGGWFHNKPRKTO-CQSZACIVSA-N
Compound name
(2-amino-5-bromophenyl)-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

392.0291 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03638 186.9
[M+Na]+ 415.01832 197.3
[M-H]- 391.02182 196.9
[M+NH4]+ 410.06292 202.9
[M+K]+ 430.99226 182.8
[M+H-H2O]+ 375.02636 184.9
[M+HCOO]- 437.02730 200.8
[M+CH3COO]- 451.04295 198.7
[M+Na-2H]- 413.00377 186.4
[M]+ 392.02855 204.0
[M]- 392.02965 204.0
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