CID 457207

4-[4-(4-butoxyphenyl)sulfanylbut-2-ynyl]morpholine

Structural Information

Molecular Formula
C18H25NO2S
SMILES
CCCCOC1=CC=C(C=C1)SCC#CCN2CCOCC2
InChI
InChI=1S/C18H25NO2S/c1-2-3-13-21-17-6-8-18(9-7-17)22-16-5-4-10-19-11-14-20-15-12-19/h6-9H,2-3,10-16H2,1H3
InChIKey
MEDOADBWOHHPNX-UHFFFAOYSA-N
Compound name
4-[4-(4-butoxyphenyl)sulfanylbut-2-ynyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1606 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16788 172.8
[M+Na]+ 342.14982 179.7
[M-H]- 318.15332 175.4
[M+NH4]+ 337.19442 183.6
[M+K]+ 358.12376 174.5
[M+H-H2O]+ 302.15786 158.4
[M+HCOO]- 364.15880 180.4
[M+CH3COO]- 378.17445 209.2
[M+Na-2H]- 340.13527 172.8
[M]+ 319.16005 169.2
[M]- 319.16115 169.2
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.