CID 216726

Vufb-15377

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]+ 299.15764 169.6
[M+Na]+ 321.13958 175.3
[M-H]- 297.14308 175.5
[M+NH4]+ 316.18418 182.3
[M+K]+ 337.11352 169.0
[M+H-H2O]+ 281.14762 159.6
[M+HCOO]- 343.14856 182.2
[M+CH3COO]- 357.16421 179.2
[M+Na-2H]- 319.12503 170.7
[M]+ 298.14981 167.1
[M]- 298.15091 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.