CID 5069270

3-bromo-1-tosylpiperidin-4-one

Structural Information

Molecular Formula
C12H14BrNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)C(C2)Br
InChI
InChI=1S/C12H14BrNO3S/c1-9-2-4-10(5-3-9)18(16,17)14-7-6-12(15)11(13)8-14/h2-5,11H,6-8H2,1H3
InChIKey
IMBKJKPYHSSCHX-UHFFFAOYSA-N
Compound name
3-bromo-1-(4-methylphenyl)sulfonylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.9878 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.99508 155.8
[M+Na]+ 353.97702 167.2
[M-H]- 329.98052 163.8
[M+NH4]+ 349.02162 173.0
[M+K]+ 369.95096 155.2
[M+H-H2O]+ 313.98506 155.6
[M+HCOO]- 375.98600 168.1
[M+CH3COO]- 390.00165 200.3
[M+Na-2H]- 351.96247 160.0
[M]+ 330.98725 174.4
[M]- 330.98835 174.4
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.