CID 9575396

Chembl70649

Structural Information

Molecular Formula
C22H16Cl2N4S
SMILES
C1=CC=C(C=C1)N/C(=N\C(=S)NC2=CC=C(C=C2)C#N)/CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C22H16Cl2N4S/c23-19-7-4-8-20(24)18(19)13-21(26-16-5-2-1-3-6-16)28-22(29)27-17-11-9-15(14-25)10-12-17/h1-12H,13H2,(H2,26,27,28,29)
InChIKey
RVQCQGRPRADVKS-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-anilino-2-(2,6-dichlorophenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.04727 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.05455 215.1
[M+Na]+ 461.03649 224.6
[M-H]- 437.03999 222.8
[M+NH4]+ 456.08109 224.7
[M+K]+ 477.01043 213.9
[M+H-H2O]+ 421.04453 201.0
[M+HCOO]- 483.04547 223.1
[M+CH3COO]- 497.06112 221.6
[M+Na-2H]- 459.02194 213.8
[M]+ 438.04672 212.8
[M]- 438.04782 212.8
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.