CID 3006085

Chembl562209

Structural Information

Molecular Formula
C17H17N3S
SMILES
CC1=CC(=CC=C1)NN2C(=C(NC2=S)C)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3S/c1-12-7-6-10-15(11-12)19-20-16(13(2)18-17(20)21)14-8-4-3-5-9-14/h3-11,19H,1-2H3,(H,18,21)
InChIKey
GZIBFKNNCKHPCZ-UHFFFAOYSA-N
Compound name
5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

295.11432 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 167.7
[M+Na]+ 318.10354 177.9
[M-H]- 294.10704 174.8
[M+NH4]+ 313.14814 182.4
[M+K]+ 334.07748 169.8
[M+H-H2O]+ 278.11158 159.4
[M+HCOO]- 340.11252 185.5
[M+CH3COO]- 354.12817 179.2
[M+Na-2H]- 316.08899 168.3
[M]+ 295.11377 168.0
[M]- 295.11487 168.0
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