CID 3006088

Chembl540247

Structural Information

Molecular Formula
C12H15N3S
SMILES
CC1=CC(=CC=C1)NN2C(=C(NC2=S)C)C
InChI
InChI=1S/C12H15N3S/c1-8-5-4-6-11(7-8)14-15-10(3)9(2)13-12(15)16/h4-7,14H,1-3H3,(H,13,16)
InChIKey
RPXIFANNDKGXCH-UHFFFAOYSA-N
Compound name
4,5-dimethyl-3-(3-methylanilino)-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

233.09866 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.105936 151.2
[M+Na]+ 256.087878 162.1
[M-H]- 232.091384 155.4
[M+NH4]+ 251.132483 168.9
[M+K]+ 272.061818 155.9
[M+H-H2O]+ 216.095920 144.3
[M+HCOO]- 278.096861 169.1
[M+CH3COO]- 292.112511 163.9
[M+Na-2H]- 254.073326 151.7
[M]+ 233.09811142 152.2
[M]- 233.09920858 152.2
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