CID 3003234

Chembl72822

Structural Information

Molecular Formula
C16H11Cl2N3OS
SMILES
C1=CC(=C(C(=C1)Cl)CC(=O)NC(=S)NC2=CC=C(C=C2)C#N)Cl
InChI
InChI=1S/C16H11Cl2N3OS/c17-13-2-1-3-14(18)12(13)8-15(22)21-16(23)20-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H2,20,21,22,23)
InChIKey
ZQAFQEKFBGVAIR-UHFFFAOYSA-N
Compound name
N-[(4-cyanophenyl)carbamothioyl]-2-(2,6-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.0 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.00728 190.3
[M+Na]+ 385.98922 200.8
[M-H]- 361.99272 195.8
[M+NH4]+ 381.03382 203.0
[M+K]+ 401.96316 192.3
[M+H-H2O]+ 345.99726 178.5
[M+HCOO]- 407.99820 197.2
[M+CH3COO]- 422.01385 222.8
[M+Na-2H]- 383.97467 189.1
[M]+ 362.99945 188.5
[M]- 363.00055 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.