CID 3042248

Crl 40060

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃S

SMILES

CCOC(=O)N1CCN(CC1)CCS(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H22N2O3S/c1-2-20-15(18)17-10-8-16(9-11-17)12-13-21(19)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3

InChIKey

FQJUHOTVKNMSCE-UHFFFAOYSA-N

Compound name

ethyl 4-[2-(benzenesulfinyl)ethyl]piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.1351 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.142376	171.6
[M+Na]+	333.124318	175.7
[M-H]-	309.127824	174.3
[M+NH4]+	328.168923	183.6
[M+K]+	349.098258	172.4
[M+H-H2O]+	293.132360	162.6
[M+HCOO]-	355.133301	182.7
[M+CH3COO]-	369.148951	201.1
[M+Na-2H]-	331.109766	170.6
[M]+	310.13455142	171.9
[M]-	310.13564858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe