CID 11775140

1-(2-chloro-5-methyl-phenyl)-3-[(3,5-dichlorobenzothiophene-2-carbonyl)amino]thiourea

Structural Information

Molecular Formula
C17H12Cl3N3OS2
SMILES
CC1=CC(=C(C=C1)Cl)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl
InChI
InChI=1S/C17H12Cl3N3OS2/c1-8-2-4-11(19)12(6-8)21-17(25)23-22-16(24)15-14(20)10-7-9(18)3-5-13(10)26-15/h2-7H,1H3,(H,22,24)(H2,21,23,25)
InChIKey
LQSKKPMAYYGTOR-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.94873 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.95601 194.9
[M+Na]+ 465.93795 205.0
[M-H]- 441.94145 201.8
[M+NH4]+ 460.98255 209.3
[M+K]+ 481.91189 196.2
[M+H-H2O]+ 425.94599 191.8
[M+HCOO]- 487.94693 196.4
[M+CH3COO]- 501.96258 204.0
[M+Na-2H]- 463.92340 193.9
[M]+ 442.94818 201.7
[M]- 442.94928 201.7
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.