CID 5496433

140835-43-4

Structural Information

Molecular Formula
C15H15ClN6OS2
SMILES
C/C(=C\1/C=CC=CN1O)/NNC(=S)/N=N/C(=S)NC2=CC=CC=C2Cl
InChI
InChI=1S/C15H15ClN6OS2/c1-10(13-8-4-5-9-22(13)23)18-20-15(25)21-19-14(24)17-12-7-3-2-6-11(12)16/h2-9,18,23H,1H3,(H,17,24)(H,20,25)/b13-10+,21-19+
InChIKey
DWYDXNYGCPABIZ-OWYUXPLGSA-N
Compound name
(3E)-1-(2-chlorophenyl)-3-[[[(1E)-1-(1-hydroxypyridin-2-ylidene)ethyl]amino]carbamothioylimino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.04373 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.05101 185.7
[M+Na]+ 417.03295 189.8
[M-H]- 393.03645 191.1
[M+NH4]+ 412.07755 195.9
[M+K]+ 433.00689 182.0
[M+H-H2O]+ 377.04099 177.5
[M+HCOO]- 439.04193 195.6
[M+CH3COO]- 453.05758 227.0
[M+Na-2H]- 415.01840 187.5
[M]+ 394.04318 184.7
[M]- 394.04428 184.7
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

No patent data available for this compound.