CID 9589154

Glucosone bis-4-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C20H22Cl2N6O4S2
SMILES
C1=CC(=CC(=C1)Cl)NC(=S)N/N=C/C(=N/NC(=S)NC2=CC(=CC=C2)Cl)/[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C20H22Cl2N6O4S2/c21-11-3-1-5-13(7-11)24-19(33)27-23-9-15(17(31)18(32)16(30)10-29)26-28-20(34)25-14-6-2-4-12(22)8-14/h1-9,16-18,29-32H,10H2,(H2,24,27,33)(H2,25,28,34)/b23-9+,26-15-/t16-,17-,18-/m1/s1
InChIKey
RJVMQLVBQIUJKC-IGXNLNORSA-N
Compound name
1-(3-chlorophenyl)-3-[(Z)-[(1E,3R,4S,5R)-1-[(3-chlorophenyl)carbamothioylhydrazinylidene]-3,4,5,6-tetrahydroxyhexan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.0521 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.05938 214.8
[M+Na]+ 567.04132 217.2
[M+NH4]+ 562.08592 217.0
[M+K]+ 583.01526 211.7
[M-H]- 543.04482 216.4
[M+Na-2H]- 565.02677 217.5
[M]+ 544.05155 216.0
[M]- 544.05265 216.0
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.