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
2
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]+ 328.121316 172.7
[M+Na]+ 350.103258 178.2
[M-H]- 326.106764 176.0
[M+NH4]+ 345.147863 186.6
[M+K]+ 366.077198 175.4
[M+H-H2O]+ 310.111300 166.0
[M+HCOO]- 372.112241 183.5
[M+CH3COO]- 386.127891 201.1
[M+Na-2H]- 348.088706 174.8
[M]+ 327.11349142 174.0
[M]- 327.11458858 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.