CID 3056441

3-(thioxanthen-9-ylmethyl) piperidine, s-oxide

Structural Information

Molecular Formula
C19H21NOS
SMILES
C1CC(CNC1)CC2C3=CC=CC=C3S(=O)C4=CC=CC=C24
InChI
InChI=1S/C19H21NOS/c21-22-18-9-3-1-7-15(18)17(12-14-6-5-11-20-13-14)16-8-2-4-10-19(16)22/h1-4,7-10,14,17,20H,5-6,11-13H2
InChIKey
REZOITAHOZFCTA-UHFFFAOYSA-N
Compound name
9-(piperidin-3-ylmethyl)-9H-thioxanthene 10-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.141676 168.7
[M+Na]+ 334.123618 174.7
[M-H]- 310.127124 173.0
[M+NH4]+ 329.168223 183.6
[M+K]+ 350.097558 167.4
[M+H-H2O]+ 294.131660 160.4
[M+HCOO]- 356.132601 177.9
[M+CH3COO]- 370.148251 177.8
[M+Na-2H]- 332.109066 171.7
[M]+ 311.13385142 164.3
[M]- 311.13494858 164.3
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.