CID 3006105

Chembl563659

Structural Information

Molecular Formula
C18H19N3S
SMILES
CCC1=CC=C(C=C1)NN2C(=C(NC2=S)C)C3=CC=CC=C3
InChI
InChI=1S/C18H19N3S/c1-3-14-9-11-16(12-10-14)20-21-17(13(2)19-18(21)22)15-7-5-4-6-8-15/h4-12,20H,3H2,1-2H3,(H,19,22)
InChIKey
ZFAYRZVLWBYPJE-UHFFFAOYSA-N
Compound name
3-(4-ethylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

309.12997 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 171.9
[M+Na]+ 332.11919 181.7
[M-H]- 308.12269 178.8
[M+NH4]+ 327.16379 186.0
[M+K]+ 348.09313 173.4
[M+H-H2O]+ 292.12723 163.4
[M+HCOO]- 354.12817 189.4
[M+CH3COO]- 368.14382 183.0
[M+Na-2H]- 330.10464 172.0
[M]+ 309.12942 172.5
[M]- 309.13052 172.5
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