CID 9575399

Chembl312765

Structural Information

Molecular Formula
C16H14Cl3N3S
SMILES
C1=CC(=C(C(=C1)Cl)C/C(=N/C(=S)NCC2=CC=C(C=C2)Cl)/N)Cl
InChI
InChI=1S/C16H14Cl3N3S/c17-11-6-4-10(5-7-11)9-21-16(23)22-15(20)8-12-13(18)2-1-3-14(12)19/h1-7H,8-9H2,(H3,20,21,22,23)
InChIKey
NOLQGTVTGRIETK-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-[(4-chlorophenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.9974 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.00468 185.5
[M+Na]+ 407.98662 193.0
[M-H]- 383.99012 191.2
[M+NH4]+ 403.03122 199.0
[M+K]+ 423.96056 184.6
[M+H-H2O]+ 367.99466 180.2
[M+HCOO]- 429.99560 191.2
[M+CH3COO]- 444.01125 222.0
[M+Na-2H]- 405.97207 183.9
[M]+ 384.99685 188.5
[M]- 384.99795 188.5
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.