CID 457203

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

Structural Information

Molecular Formula
C18H25NOS
SMILES
CCCOC1=CC=C(C=C1)SCC#CCN2CCCCC2
InChI
InChI=1S/C18H25NOS/c1-2-15-20-17-8-10-18(11-9-17)21-16-7-6-14-19-12-4-3-5-13-19/h8-11H,2-5,12-16H2,1H3
InChIKey
WKCDFHWSROEIIL-UHFFFAOYSA-N
Compound name
1-[4-(4-propoxyphenyl)sulfanylbut-2-ynyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.16568 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17296 172.0
[M+Na]+ 326.15490 178.9
[M-H]- 302.15840 174.2
[M+NH4]+ 321.19950 184.6
[M+K]+ 342.12884 172.1
[M+H-H2O]+ 286.16294 157.9
[M+HCOO]- 348.16388 180.0
[M+CH3COO]- 362.17953 207.4
[M+Na-2H]- 324.14035 171.1
[M]+ 303.16513 166.7
[M]- 303.16623 166.7
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.