CID 37493

63917-18-0

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C18H21NO3S/c1-19-11-5-9-15(13-19)22-17(20)18(21,16-10-6-12-23-16)14-7-3-2-4-8-14/h2-4,6-8,10,12,15,21H,5,9,11,13H2,1H3
InChIKey
MZZQSAPGRDBPFR-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 178.4
[M+Na]+ 354.11342 182.5
[M-H]- 330.11692 184.7
[M+NH4]+ 349.15802 191.8
[M+K]+ 370.08736 178.5
[M+H-H2O]+ 314.12146 170.7
[M+HCOO]- 376.12240 190.0
[M+CH3COO]- 390.13805 201.6
[M+Na-2H]- 352.09887 177.5
[M]+ 331.12365 176.8
[M]- 331.12475 176.8
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.