CID 120972

Brn 0628338

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
COC1=C(C=C(C=C1)CCN2CCN(CC2)C3=CC=CC=C3SC)OC
InChI
InChI=1S/C21H28N2O2S/c1-24-19-9-8-17(16-20(19)25-2)10-11-22-12-14-23(15-13-22)18-6-4-5-7-21(18)26-3/h4-9,16H,10-15H2,1-3H3
InChIKey
ZAYFNMYDNWEICN-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylsulfanylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.18716 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 190.1
[M+Na]+ 395.17638 204.5
[M+NH4]+ 390.22098 198.2
[M+K]+ 411.15032 193.5
[M-H]- 371.17988 196.0
[M+Na-2H]- 393.16183 198.2
[M]+ 372.18661 194.5
[M]- 372.18771 194.5
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.