CID 170882

50655-20-4

Structural Information

Molecular Formula
C16H22N2O3S2
SMILES
CN1C(=O)C(N(C(=O)C1(CC2=CC=CC=C2)SC)C)(CO)SC
InChI
InChI=1S/C16H22N2O3S2/c1-17-14(21)16(11-19,23-4)18(2)13(20)15(17,22-3)10-12-8-6-5-7-9-12/h5-9,19H,10-11H2,1-4H3
InChIKey
WXIJHVRXTHDGKV-UHFFFAOYSA-N
Compound name
3-benzyl-6-(hydroxymethyl)-1,4-dimethyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

354.10718 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11446 173.0
[M+Na]+ 377.09640 181.1
[M-H]- 353.09990 174.9
[M+NH4]+ 372.14100 187.6
[M+K]+ 393.07034 175.5
[M+H-H2O]+ 337.10444 167.0
[M+HCOO]- 399.10538 178.6
[M+CH3COO]- 413.12103 209.5
[M+Na-2H]- 375.08185 173.2
[M]+ 354.10663 176.6
[M]- 354.10773 176.6
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

patents stripe