CID 18723205

Schembl974153

Structural Information

Molecular Formula
C12H16BrNO3S
SMILES
CS(=O)(=O)N1CCC(CC1)(C2=CC=C(C=C2)Br)O
InChI
InChI=1S/C12H16BrNO3S/c1-18(16,17)14-8-6-12(15,7-9-14)10-2-4-11(13)5-3-10/h2-5,15H,6-9H2,1H3
InChIKey
WLMZJEQKCGIPLP-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-1-methylsulfonylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

333.00342 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.01070 156.1
[M+Na]+ 355.99264 166.7
[M-H]- 331.99614 162.6
[M+NH4]+ 351.03724 174.3
[M+K]+ 371.96658 154.9
[M+H-H2O]+ 316.00068 156.9
[M+HCOO]- 378.00162 166.9
[M+CH3COO]- 392.01727 197.2
[M+Na-2H]- 353.97809 162.1
[M]+ 333.00287 173.9
[M]- 333.00397 173.9
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