CID 457200

1-[4-(4-ethoxyphenyl)sulfanylbut-2-ynyl]-4-methyl-piperazine

Structural Information

Molecular Formula
C17H24N2OS
SMILES
CCOC1=CC=C(C=C1)SCC#CCN2CCN(CC2)C
InChI
InChI=1S/C17H24N2OS/c1-3-20-16-6-8-17(9-7-16)21-15-5-4-10-19-13-11-18(2)12-14-19/h6-9H,3,10-15H2,1-2H3
InChIKey
ARMHAOMZFDLNNF-UHFFFAOYSA-N
Compound name
1-[4-(4-ethoxyphenyl)sulfanylbut-2-ynyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.16095 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.16823 169.8
[M+Na]+ 327.15017 177.4
[M-H]- 303.15367 170.9
[M+NH4]+ 322.19477 181.2
[M+K]+ 343.12411 171.2
[M+H-H2O]+ 287.15821 155.0
[M+HCOO]- 349.15915 176.7
[M+CH3COO]- 363.17480 208.2
[M+Na-2H]- 325.13562 168.6
[M]+ 304.16040 164.8
[M]- 304.16150 164.8
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.