CID 3003232

Chembl71344

Structural Information

Molecular Formula
C18H16Cl2N4S
SMILES
CCN=C(CC1=C(C=CC=C1Cl)Cl)NC(=S)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H16Cl2N4S/c1-2-22-17(10-14-15(19)4-3-5-16(14)20)24-18(25)23-13-8-6-12(11-21)7-9-13/h3-9H,2,10H2,1H3,(H2,22,23,24,25)
InChIKey
AESOINNIDZATPA-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[C-[(2,6-dichlorophenyl)methyl]-N-ethylcarbonimidoyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.04727 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05455 200.7
[M+Na]+ 413.03649 210.1
[M-H]- 389.03999 206.8
[M+NH4]+ 408.08109 212.7
[M+K]+ 429.01043 201.4
[M+H-H2O]+ 373.04453 187.9
[M+HCOO]- 435.04547 208.7
[M+CH3COO]- 449.06112 232.1
[M+Na-2H]- 411.02194 199.1
[M]+ 390.04672 199.1
[M]- 390.04782 199.1
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.