CID 9575400

Chembl71963

Structural Information

Molecular Formula
C17H16Cl3N3S
SMILES
C1=CC(=C(C(=C1)Cl)C/C(=N/C(=S)NCCC2=CC=C(C=C2)Cl)/N)Cl
InChI
InChI=1S/C17H16Cl3N3S/c18-12-6-4-11(5-7-12)8-9-22-17(24)23-16(21)10-13-14(19)2-1-3-15(13)20/h1-7H,8-10H2,(H3,21,22,23,24)
InChIKey
BNXOLLBMZBCGFS-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-[2-(4-chlorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.01306 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.02034 189.7
[M+Na]+ 422.00228 196.7
[M-H]- 398.00578 195.2
[M+NH4]+ 417.04688 202.6
[M+K]+ 437.97622 188.1
[M+H-H2O]+ 382.01032 184.2
[M+HCOO]- 444.01126 195.1
[M+CH3COO]- 458.02691 224.8
[M+Na-2H]- 419.98773 187.6
[M]+ 399.01251 193.0
[M]- 399.01361 193.0
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.