CID 9575395

Chembl305778

Structural Information

Molecular Formula
C15H10Cl2N4S
SMILES
C1=CC(=C(C(=C1)Cl)/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N)Cl
InChI
InChI=1S/C15H10Cl2N4S/c16-11-2-1-3-12(17)13(11)14(19)21-15(22)20-10-6-4-9(8-18)5-7-10/h1-7H,(H3,19,20,21,22)
InChIKey
ORHHQJQFXOBFLI-UHFFFAOYSA-N
Compound name
(1Z)-1-[amino-(2,6-dichlorophenyl)methylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.00034 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00762 190.0
[M+Na]+ 370.98956 200.5
[M-H]- 346.99306 196.1
[M+NH4]+ 366.03416 203.2
[M+K]+ 386.96350 192.1
[M+H-H2O]+ 330.99760 177.8
[M+HCOO]- 392.99854 198.3
[M+CH3COO]- 407.01419 224.4
[M+Na-2H]- 368.97501 188.7
[M]+ 347.99979 186.7
[M]- 348.00089 186.7
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.