CID 3006097

Chembl565155

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3OS/c1-12-16(13-7-4-3-5-8-13)20(17(22)18-12)19-14-9-6-10-15(11-14)21-2/h3-11,19H,1-2H3,(H,18,22)
InChIKey
ZHPQBFHDTLRRQG-UHFFFAOYSA-N
Compound name
3-(3-methoxyanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

311.10922 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 171.1
[M+Na]+ 334.09844 181.1
[M-H]- 310.10194 178.2
[M+NH4]+ 329.14304 185.0
[M+K]+ 350.07238 173.6
[M+H-H2O]+ 294.10648 162.6
[M+HCOO]- 356.10742 189.1
[M+CH3COO]- 370.12307 182.5
[M+Na-2H]- 332.08389 171.8
[M]+ 311.10867 172.7
[M]- 311.10977 172.8
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