CID 457202

1-methyl-4-[5-(4-propoxyphenyl)sulfanylpent-3-ynyl]piperazine

Structural Information

Molecular Formula
C19H28N2OS
SMILES
CCCOC1=CC=C(C=C1)SCC#CCCN2CCN(CC2)C
InChI
InChI=1S/C19H28N2OS/c1-3-16-22-18-7-9-19(10-8-18)23-17-6-4-5-11-21-14-12-20(2)13-15-21/h7-10H,3,5,11-17H2,1-2H3
InChIKey
HVHXFWPLPAWFCU-UHFFFAOYSA-N
Compound name
1-methyl-4-[5-(4-propoxyphenyl)sulfanylpent-3-ynyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19223 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19951 177.0
[M+Na]+ 355.18145 183.7
[M-H]- 331.18495 177.7
[M+NH4]+ 350.22605 187.4
[M+K]+ 371.15539 177.2
[M+H-H2O]+ 315.18949 161.9
[M+HCOO]- 377.19043 183.3
[M+CH3COO]- 391.20608 213.4
[M+Na-2H]- 353.16690 175.0
[M]+ 332.19168 172.6
[M]- 332.19278 172.6
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.