CID 2535124

58722-39-7

Structural Information

Molecular Formula
C13H16BrNO3S
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)CBr
InChI
InChI=1S/C13H16BrNO3S/c14-10-13(16)11-4-6-12(7-5-11)19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKey
GGASFYUIEFYFCE-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

345.00342 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01070 160.9
[M+Na]+ 367.99264 170.0
[M-H]- 343.99614 168.1
[M+NH4]+ 363.03724 177.0
[M+K]+ 383.96658 158.3
[M+H-H2O]+ 328.00068 160.4
[M+HCOO]- 390.00162 172.0
[M+CH3COO]- 404.01727 201.6
[M+Na-2H]- 365.97809 164.9
[M]+ 345.00287 178.6
[M]- 345.00397 178.6
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

patents stripe