CID 58423167

(r)-tert-butyl (1-(2-bromo-6-formylphenyl)piperidin-3-yl)carbamate

Structural Information

Molecular Formula
C17H23BrN2O3
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)C2=C(C=CC=C2Br)C=O
InChI
InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)19-13-7-5-9-20(10-13)15-12(11-21)6-4-8-14(15)18/h4,6,8,11,13H,5,7,9-10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKey
CAHSFWYLIXESSJ-CYBMUJFWSA-N
Compound name
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

382.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09648 182.9
[M+Na]+ 405.07842 190.3
[M-H]- 381.08192 189.7
[M+NH4]+ 400.12302 196.9
[M+K]+ 421.05236 179.0
[M+H-H2O]+ 365.08646 180.5
[M+HCOO]- 427.08740 197.7
[M+CH3COO]- 441.10305 215.2
[M+Na-2H]- 403.06387 185.4
[M]+ 382.08865 199.8
[M]- 382.08975 199.8
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

patents stripe