CID 3006081

Chembl563434

Structural Information

Molecular Formula
C17H16ClN3S
SMILES
CC1=C(C=C(C=C1)NN2C(=C(NC2=S)C)C3=CC=CC=C3)Cl
InChI
InChI=1S/C17H16ClN3S/c1-11-8-9-14(10-15(11)18)20-21-16(12(2)19-17(21)22)13-6-4-3-5-7-13/h3-10,20H,1-2H3,(H,19,22)
InChIKey
LVIOLGITSFAUGZ-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

329.07535 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08263 175.4
[M+Na]+ 352.06457 187.0
[M-H]- 328.06807 182.6
[M+NH4]+ 347.10917 189.8
[M+K]+ 368.03851 177.6
[M+H-H2O]+ 312.07261 167.7
[M+HCOO]- 374.07355 188.4
[M+CH3COO]- 388.08920 186.7
[M+Na-2H]- 350.05002 174.6
[M]+ 329.07480 178.1
[M]- 329.07590 178.1
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