CID 3003235

Chembl72170

Structural Information

Molecular Formula
C15H11Cl2N3O2S2
SMILES
C1=CC(=C(C(=C1)Cl)CS(=O)(=O)NC(=S)NC2=CC=C(C=C2)C#N)Cl
InChI
InChI=1S/C15H11Cl2N3O2S2/c16-13-2-1-3-14(17)12(13)9-24(21,22)20-15(23)19-11-6-4-10(8-18)5-7-11/h1-7H,9H2,(H2,19,20,23)
InChIKey
VVDXAJUSAOXLLI-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[(2,6-dichlorophenyl)methylsulfonyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.96698 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.97426 200.8
[M+Na]+ 421.95620 211.5
[M-H]- 397.95970 206.8
[M+NH4]+ 417.00080 212.3
[M+K]+ 437.93014 203.0
[M+H-H2O]+ 381.96424 189.5
[M+HCOO]- 443.96518 202.6
[M+CH3COO]- 457.98083 225.2
[M+Na-2H]- 419.94165 200.5
[M]+ 398.96643 199.8
[M]- 398.96753 199.8
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.