CID 3006071

Chembl37967

Structural Information

Molecular Formula
C16H13BrClN3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)Br
InChI
InChI=1S/C16H13BrClN3S/c1-10-15(11-4-2-5-12(17)8-11)21(16(22)19-10)20-14-7-3-6-13(18)9-14/h2-9,20H,1H3,(H,19,22)
InChIKey
UWBAXBKSLPXXGV-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

392.9702 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.97748 171.6
[M+Na]+ 415.95942 186.6
[M-H]- 391.96292 181.4
[M+NH4]+ 411.00402 187.6
[M+K]+ 431.93336 169.9
[M+H-H2O]+ 375.96746 170.9
[M+HCOO]- 437.96840 183.4
[M+CH3COO]- 451.98405 185.1
[M+Na-2H]- 413.94487 173.7
[M]+ 392.96965 192.6
[M]- 392.97075 192.6
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