CID 11223196

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

Structural Information

Molecular Formula
C16H11Cl2N3OS2
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N3OS2/c17-9-6-7-12-11(8-9)13(18)14(24-12)15(22)20-21-16(23)19-10-4-2-1-3-5-10/h1-8H,(H,20,22)(H2,19,21,23)
InChIKey
GGHDQCRQIUKGHE-UHFFFAOYSA-N
Compound name
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.97205 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.97933 184.2
[M+Na]+ 417.96127 193.8
[M-H]- 393.96477 191.8
[M+NH4]+ 413.00587 200.0
[M+K]+ 433.93521 185.1
[M+H-H2O]+ 377.96931 179.9
[M+HCOO]- 439.97025 191.3
[M+CH3COO]- 453.98590 194.4
[M+Na-2H]- 415.94672 185.9
[M]+ 394.97150 189.8
[M]- 394.97260 189.8
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.