CID 3042118

1-piperazinecarboxylic acid, 4-((2-(methylthio)phenyl)methyl)-, ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C15H22N2O2S
SMILES
CCOC(=O)N1CCN(CC1)CC2=CC=CC=C2SC
InChI
InChI=1S/C15H22N2O2S/c1-3-19-15(18)17-10-8-16(9-11-17)12-13-6-4-5-7-14(13)20-2/h4-7H,3,8-12H2,1-2H3
InChIKey
SMECQDNFRRMZCS-UHFFFAOYSA-N
Compound name
ethyl 4-[(2-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 174.2
[M-H]- 293.13292 172.0
[M+NH4]+ 312.17402 182.2
[M+K]+ 333.10336 170.5
[M+H-H2O]+ 277.13746 160.2
[M+HCOO]- 339.13840 180.7
[M+CH3COO]- 353.15405 200.1
[M+Na-2H]- 315.11487 168.2
[M]+ 294.13965 169.6
[M]- 294.14075 169.6
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.