CID 3075989

129603-00-5

Structural Information

Molecular Formula
C17H26N2OS
SMILES
CC(C)SC1=CC=C(C=C1)C(C)C(=O)N2CCN(CC2)C
InChI
InChI=1S/C17H26N2OS/c1-13(2)21-16-7-5-15(6-8-16)14(3)17(20)19-11-9-18(4)10-12-19/h5-8,13-14H,9-12H2,1-4H3
InChIKey
NMZQHJLBBWQGII-UHFFFAOYSA-N
Compound name
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.17657 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.183846 173.2
[M+Na]+ 329.165788 177.0
[M-H]- 305.169294 176.0
[M+NH4]+ 324.210393 185.7
[M+K]+ 345.139728 173.3
[M+H-H2O]+ 289.173830 164.5
[M+HCOO]- 351.174771 181.9
[M+CH3COO]- 365.190421 206.4
[M+Na-2H]- 327.151236 169.3
[M]+ 306.17602142 172.0
[M]- 306.17711858 172.0
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.