CID 9575380

Chembl72704

Structural Information

Molecular Formula
C16H12Cl2N4S
SMILES
C1=CC(=CC(=C1)NC(=S)/N=C(/CC2=C(C=CC=C2Cl)Cl)\N)C#N
InChI
InChI=1S/C16H12Cl2N4S/c17-13-5-2-6-14(18)12(13)8-15(20)22-16(23)21-11-4-1-3-10(7-11)9-19/h1-7H,8H2,(H3,20,21,22,23)
InChIKey
BYXJWTFTDZEPEU-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(3-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.01596 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.02324 193.6
[M+Na]+ 385.00518 203.7
[M-H]- 361.00868 199.5
[M+NH4]+ 380.04978 206.3
[M+K]+ 400.97912 195.2
[M+H-H2O]+ 345.01322 181.2
[M+HCOO]- 407.01416 201.7
[M+CH3COO]- 421.02981 227.0
[M+Na-2H]- 382.99063 191.9
[M]+ 362.01541 190.6
[M]- 362.01651 190.6
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.