CID 3006086

Chembl558958

Structural Information

Molecular Formula
C11H12ClN3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C
InChI
InChI=1S/C11H12ClN3S/c1-7-8(2)15(11(16)13-7)14-10-5-3-4-9(12)6-10/h3-6,14H,1-2H3,(H,13,16)
InChIKey
CKVCXXTZPAZOAY-UHFFFAOYSA-N
Compound name
3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

253.04405 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05133 154.0
[M+Na]+ 276.03327 165.7
[M-H]- 252.03677 158.1
[M+NH4]+ 271.07787 171.6
[M+K]+ 292.00721 158.3
[M+H-H2O]+ 236.04131 147.6
[M+HCOO]- 298.04225 167.4
[M+CH3COO]- 312.05790 166.5
[M+Na-2H]- 274.01872 154.3
[M]+ 253.04350 156.3
[M]- 253.04460 156.3
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