CID 216726

Piperazine, 1-methyl-4-((2-(phenylthio)phenyl)methyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C18H22N2S
SMILES
CN1CCN(CC1)CC2=CC=CC=C2SC3=CC=CC=C3
InChI
InChI=1S/C18H22N2S/c1-19-11-13-20(14-12-19)15-16-7-5-6-10-18(16)21-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKey
OEBSPMCYVVRUNV-UHFFFAOYSA-N
Compound name
1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.15036 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.157636 169.6
[M+Na]+ 321.139578 175.3
[M-H]- 297.143084 175.5
[M+NH4]+ 316.184183 182.3
[M+K]+ 337.113518 169.0
[M+H-H2O]+ 281.147620 159.6
[M+HCOO]- 343.148561 182.2
[M+CH3COO]- 357.164211 179.2
[M+Na-2H]- 319.125026 170.7
[M]+ 298.14981142 167.1
[M]- 298.15090858 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.