CID 3006080

Chembl562091

Structural Information

Molecular Formula
C16H14BrN3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Br)C3=CC=CC=C3
InChI
InChI=1S/C16H14BrN3S/c1-11-15(12-6-3-2-4-7-12)20(16(21)18-11)19-14-9-5-8-13(17)10-14/h2-10,19H,1H3,(H,18,21)
InChIKey
YIXWYBDMWNGGKZ-UHFFFAOYSA-N
Compound name
3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

359.0092 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.01648 165.6
[M+Na]+ 381.99842 179.1
[M-H]- 358.00192 175.2
[M+NH4]+ 377.04302 181.8
[M+K]+ 397.97236 163.7
[M+H-H2O]+ 342.00646 164.4
[M+HCOO]- 404.00740 181.9
[M+CH3COO]- 418.02305 179.2
[M+Na-2H]- 379.98387 168.8
[M]+ 359.00865 184.4
[M]- 359.00975 184.4
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