CID 457206

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

Structural Information

Molecular Formula
C19H27NOS
SMILES
CCCCOC1=CC=C(C=C1)SCC#CCN2CCCCC2
InChI
InChI=1S/C19H27NOS/c1-2-3-16-21-18-9-11-19(12-10-18)22-17-8-7-15-20-13-5-4-6-14-20/h9-12H,2-6,13-17H2,1H3
InChIKey
QGWVUIKNXVBYGY-UHFFFAOYSA-N
Compound name
1-[4-(4-butoxyphenyl)sulfanylbut-2-ynyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.18134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.18862 175.7
[M+Na]+ 340.17056 182.1
[M-H]- 316.17406 177.7
[M+NH4]+ 335.21516 187.7
[M+K]+ 356.14450 175.1
[M+H-H2O]+ 300.17860 161.4
[M+HCOO]- 362.17954 183.4
[M+CH3COO]- 376.19519 210.1
[M+Na-2H]- 338.15601 174.3
[M]+ 317.18079 170.7
[M]- 317.18189 170.7
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.