CID 154700036

Ns00117747

Structural Information

Molecular Formula
C15H21NO5S
SMILES
CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)OS(=O)(=O)O
InChI
InChI=1S/C15H21NO5S/c1-3-14(17)15(7-9-16(2)10-8-15)12-5-4-6-13(11-12)21-22(18,19)20/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20)
InChIKey
VXBQULGKHFXBBF-UHFFFAOYSA-N
Compound name
[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.11404 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12132 172.7
[M+Na]+ 350.10326 178.2
[M-H]- 326.10676 176.0
[M+NH4]+ 345.14786 186.6
[M+K]+ 366.07720 175.4
[M+H-H2O]+ 310.11130 166.0
[M+HCOO]- 372.11224 183.5
[M+CH3COO]- 386.12789 201.1
[M+Na-2H]- 348.08871 174.8
[M]+ 327.11349 174.0
[M]- 327.11459 174.0
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

No patent data available for this compound.