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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14238 171.6
[M+Na]+ 333.12432 175.7
[M-H]- 309.12782 174.3
[M+NH4]+ 328.16892 183.6
[M+K]+ 349.09826 172.4
[M+H-H2O]+ 293.13236 162.6
[M+HCOO]- 355.13330 182.7
[M+CH3COO]- 369.14895 201.1
[M+Na-2H]- 331.10977 170.6
[M]+ 310.13455 171.9
[M]- 310.13565 171.9
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

patents stripe