CID 3006084

Chembl570086

Structural Information

Molecular Formula
C16H14FN3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)F)C3=CC=CC=C3
InChI
InChI=1S/C16H14FN3S/c1-11-15(12-6-3-2-4-7-12)20(16(21)18-11)19-14-9-5-8-13(17)10-14/h2-10,19H,1H3,(H,18,21)
InChIKey
XMRNYIWMJCIIOV-UHFFFAOYSA-N
Compound name
3-(3-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

299.08923 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09651 165.5
[M+Na]+ 322.07845 176.2
[M-H]- 298.08195 171.4
[M+NH4]+ 317.12305 180.0
[M+K]+ 338.05239 167.9
[M+H-H2O]+ 282.08649 156.4
[M+HCOO]- 344.08743 182.6
[M+CH3COO]- 358.10308 176.9
[M+Na-2H]- 320.06390 166.1
[M]+ 299.08868 164.5
[M]- 299.08978 164.5
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