CID 3006082

Chembl562210

Structural Information

Molecular Formula
C16H13Cl2N3S
SMILES
CC1=C(N(C(=S)N1)NC2=C(C=CC(=C2)Cl)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H13Cl2N3S/c1-10-15(11-5-3-2-4-6-11)21(16(22)19-10)20-14-9-12(17)7-8-13(14)18/h2-9,20H,1H3,(H,19,22)
InChIKey
HQUIGEVVRLXSEC-UHFFFAOYSA-N
Compound name
3-(2,5-dichloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

349.02072 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02800 177.4
[M+Na]+ 372.00994 189.4
[M-H]- 348.01344 183.8
[M+NH4]+ 367.05454 191.3
[M+K]+ 387.98388 179.5
[M+H-H2O]+ 332.01798 170.1
[M+HCOO]- 394.01892 185.5
[M+CH3COO]- 408.03457 188.2
[M+Na-2H]- 369.99539 176.3
[M]+ 349.02017 180.7
[M]- 349.02127 180.7
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