CID 9575382

Chembl74002

Structural Information

Molecular Formula
C16H11Cl3N4S
SMILES
C1=CC(=CC=C1C#N)NC(=S)/N=C(/CC2=C(C=CC(=C2Cl)Cl)Cl)\N
InChI
InChI=1S/C16H11Cl3N4S/c17-12-5-6-13(18)15(19)11(12)7-14(21)23-16(24)22-10-3-1-9(8-20)2-4-10/h1-6H,7H2,(H3,21,22,23,24)
InChIKey
QDPTYKJQAPCMPN-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,3,6-trichlorophenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.977 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.98428 199.0
[M+Na]+ 418.96622 209.7
[M-H]- 394.96972 204.2
[M+NH4]+ 414.01082 210.8
[M+K]+ 434.94016 200.8
[M+H-H2O]+ 378.97426 188.0
[M+HCOO]- 440.97520 202.4
[M+CH3COO]- 454.99085 231.7
[M+Na-2H]- 416.95167 195.9
[M]+ 395.97645 196.8
[M]- 395.97755 196.8
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.