CID 3086885

4-(1-(5-bromo-2-(phenylthio)phenyl)ethyl)-1-methylpiperazine bismaleate

Structural Information

Molecular Formula
C19H23BrN2S
SMILES
CC(C1=C(C=CC(=C1)Br)SC2=CC=CC=C2)N3CCN(CC3)C
InChI
InChI=1S/C19H23BrN2S/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKey
VEDFCEIQOILFRA-UHFFFAOYSA-N
Compound name
1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.07654 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08382 176.1
[M+Na]+ 413.06576 184.9
[M-H]- 389.06926 184.7
[M+NH4]+ 408.11036 189.5
[M+K]+ 429.03970 171.5
[M+H-H2O]+ 373.07380 173.9
[M+HCOO]- 435.07474 185.9
[M+CH3COO]- 449.09039 187.2
[M+Na-2H]- 411.05121 177.2
[M]+ 390.07599 192.9
[M]- 390.07709 192.9
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

patents stripe