CID 24764440

4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

Structural Information

Molecular Formula
C14H19BrN2O
SMILES
C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)Br)N)C
InChI
InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKey
IUPOWBZLJSPZFT-AOOOYVTPSA-N
Compound name
(2-amino-5-bromophenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

310.06808 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07536 166.1
[M+Na]+ 333.05730 175.2
[M-H]- 309.06080 173.1
[M+NH4]+ 328.10190 183.0
[M+K]+ 349.03124 163.1
[M+H-H2O]+ 293.06534 164.2
[M+HCOO]- 355.06628 182.2
[M+CH3COO]- 369.08193 205.0
[M+Na-2H]- 331.04275 167.4
[M]+ 310.06753 180.1
[M]- 310.06863 180.1
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