CID 3006076

Chembl291259

Structural Information

Molecular Formula
C16H14ClN3S
SMILES
CC1=C(NC(=S)N1NC2=CC(=CC=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H14ClN3S/c1-11-15(12-6-3-2-4-7-12)18-16(21)20(11)19-14-9-5-8-13(17)10-14/h2-10,19H,1H3,(H,18,21)
InChIKey
RASNGLPHGURFGJ-UHFFFAOYSA-N
Compound name
3-(3-chloroanilino)-4-methyl-5-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

literature stripe

Patent stripe

patents stripe