CID 3006068

Chembl551498

Structural Information

Molecular Formula
C16H14ClN3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC=CC=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H14ClN3S/c1-11-15(12-7-3-2-4-8-12)20(16(21)18-11)19-14-10-6-5-9-13(14)17/h2-10,19H,1H3,(H,18,21)
InChIKey
JISIRYGSRXQMTR-UHFFFAOYSA-N
Compound name
3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

315.0597 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06698 170.6
[M+Na]+ 338.04892 181.8
[M-H]- 314.05242 177.6
[M+NH4]+ 333.09352 185.3
[M+K]+ 354.02286 172.6
[M+H-H2O]+ 298.05696 162.8
[M+HCOO]- 360.05790 184.0
[M+CH3COO]- 374.07355 182.0
[M+Na-2H]- 336.03437 171.1
[M]+ 315.05915 172.5
[M]- 315.06025 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.