CID 3048611

Nu-1192

Structural Information

Molecular Formula
C16H25NO2S
SMILES
CCCCN1CCC(CC1)(C2=CC=CS2)OC(=O)CC
InChI
InChI=1S/C16H25NO2S/c1-3-5-10-17-11-8-16(9-12-17,19-15(18)4-2)14-7-6-13-20-14/h6-7,13H,3-5,8-12H2,1-2H3
InChIKey
FZIIQIFEICZMFD-UHFFFAOYSA-N
Compound name
(1-butyl-4-thiophen-2-ylpiperidin-4-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1606 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16788 171.3
[M+Na]+ 318.14982 176.1
[M-H]- 294.15332 175.7
[M+NH4]+ 313.19442 189.5
[M+K]+ 334.12376 173.1
[M+H-H2O]+ 278.15786 164.4
[M+HCOO]- 340.15880 184.9
[M+CH3COO]- 354.17445 199.3
[M+Na-2H]- 316.13527 169.6
[M]+ 295.16005 172.8
[M]- 295.16115 172.8
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.