CID 3063588

Piperazine, 1-(mercaptoacetyl)-4-(2-quinolyl)-, thiosulfate (ester), sodium salt

Structural Information

Molecular Formula
C15H17N3O4S2
SMILES
C1CN(CCN1C2=NC3=CC=CC=C3C=C2)C(=O)CSS(=O)(=O)O
InChI
InChI=1S/C15H17N3O4S2/c19-15(11-23-24(20,21)22)18-9-7-17(8-10-18)14-6-5-12-3-1-2-4-13(12)16-14/h1-6H,7-11H2,(H,20,21,22)
InChIKey
YZTIKMIYDUDOMS-UHFFFAOYSA-N
Compound name
2-[4-(2-sulfosulfanylacetyl)piperazin-1-yl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.06604 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.07332 179.4
[M+Na]+ 390.05526 185.7
[M-H]- 366.05876 180.2
[M+NH4]+ 385.09986 188.2
[M+K]+ 406.02920 179.6
[M+H-H2O]+ 350.06330 171.7
[M+HCOO]- 412.06424 182.3
[M+CH3COO]- 426.07989 206.6
[M+Na-2H]- 388.04071 182.2
[M]+ 367.06549 179.5
[M]- 367.06659 179.5
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.