CID 3006092

Chembl554296

Structural Information

Molecular Formula
C21H16ClN3S
SMILES
C1=CC=C(C=C1)C2=C(N(C(=S)N2)NC3=CC(=CC=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H16ClN3S/c22-17-12-7-13-18(14-17)24-25-20(16-10-5-2-6-11-16)19(23-21(25)26)15-8-3-1-4-9-15/h1-14,24H,(H,23,26)
InChIKey
PSPLFGYUQWDYRI-UHFFFAOYSA-N
Compound name
3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

377.07535 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.08263 187.1
[M+Na]+ 400.06457 197.6
[M-H]- 376.06807 196.8
[M+NH4]+ 395.10917 198.7
[M+K]+ 416.03851 186.9
[M+H-H2O]+ 360.07261 177.9
[M+HCOO]- 422.07355 200.3
[M+CH3COO]- 436.08920 197.3
[M+Na-2H]- 398.05002 187.6
[M]+ 377.07480 188.4
[M]- 377.07590 188.4
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