CID 3042120

59083-87-3

Structural Information

Molecular Formula
C15H22N2O2S
SMILES
CCOC(=O)N1CCN(CC1)CC2=CC(=CC=C2)SC
InChI
InChI=1S/C15H22N2O2S/c1-3-19-15(18)17-9-7-16(8-10-17)12-13-5-4-6-14(11-13)20-2/h4-6,11H,3,7-10,12H2,1-2H3
InChIKey
DBVZELAXKJSOCL-UHFFFAOYSA-N
Compound name
ethyl 4-[(3-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1402 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14748 169.0
[M+Na]+ 317.12942 180.5
[M+NH4]+ 312.17402 176.5
[M+K]+ 333.10336 171.8
[M-H]- 293.13292 171.7
[M+Na-2H]- 315.11487 174.4
[M]+ 294.13965 171.8
[M]- 294.14075 171.8
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.