CID 113854

1,1-bis(2-thienyl)-3-piperidinobutane oxalate (1:1)

Structural Information

Molecular Formula
C17H23NS2
SMILES
CC(CC(C1=CC=CS1)C2=CC=CS2)C3CCCCN3
InChI
InChI=1S/C17H23NS2/c1-13(15-6-2-3-9-18-15)12-14(16-7-4-10-19-16)17-8-5-11-20-17/h4-5,7-8,10-11,13-15,18H,2-3,6,9,12H2,1H3
InChIKey
FJZXHSMOPYFUPC-UHFFFAOYSA-N
Compound name
2-(4,4-dithiophen-2-ylbutan-2-yl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1272 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13448 171.1
[M+Na]+ 328.11642 176.7
[M-H]- 304.11992 177.8
[M+NH4]+ 323.16102 188.3
[M+K]+ 344.09036 171.4
[M+H-H2O]+ 288.12446 164.9
[M+HCOO]- 350.12540 180.2
[M+CH3COO]- 364.14105 181.0
[M+Na-2H]- 326.10187 165.7
[M]+ 305.12665 169.5
[M]- 305.12775 169.5
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.