CID 457201

1-[4-(4-ethoxyphenyl)sulfanylbut-2-ynyl]piperidine

Structural Information

Molecular Formula
C17H23NOS
SMILES
CCOC1=CC=C(C=C1)SCC#CCN2CCCCC2
InChI
InChI=1S/C17H23NOS/c1-2-19-16-8-10-17(11-9-16)20-15-7-6-14-18-12-4-3-5-13-18/h8-11H,2-5,12-15H2,1H3
InChIKey
PPKZWDXEPLOOBX-UHFFFAOYSA-N
Compound name
1-[4-(4-ethoxyphenyl)sulfanylbut-2-ynyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.15002 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.15730 168.4
[M+Na]+ 312.13924 175.6
[M-H]- 288.14274 170.8
[M+NH4]+ 307.18384 181.5
[M+K]+ 328.11318 169.1
[M+H-H2O]+ 272.14728 154.5
[M+HCOO]- 334.14822 176.7
[M+CH3COO]- 348.16387 204.8
[M+Na-2H]- 310.12469 167.8
[M]+ 289.14947 162.8
[M]- 289.15057 162.8
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.