CID 11373804

1-(3-chlorophenyl)-3-[(3,5-dichlorobenzothiophene-2-carbonyl)amino]thiourea

Structural Information

Molecular Formula
C16H10Cl3N3OS2
SMILES
C1=CC(=CC(=C1)Cl)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl
InChI
InChI=1S/C16H10Cl3N3OS2/c17-8-2-1-3-10(6-8)20-16(24)22-21-15(23)14-13(19)11-7-9(18)4-5-12(11)25-14/h1-7H,(H,21,23)(H2,20,22,24)
InChIKey
DFDYHCXVSCYTDK-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.93307 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.94035 190.1
[M+Na]+ 451.92229 200.0
[M-H]- 427.92579 197.0
[M+NH4]+ 446.96689 204.9
[M+K]+ 467.89623 191.4
[M+H-H2O]+ 411.93033 187.0
[M+HCOO]- 473.93127 192.1
[M+CH3COO]- 487.94692 199.4
[M+Na-2H]- 449.90774 190.2
[M]+ 428.93252 196.3
[M]- 428.93362 196.3
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.