CID 3006075

Chembl290020

Structural Information

Molecular Formula
C17H16ClN3OS
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H16ClN3OS/c1-11-16(12-6-8-15(22-2)9-7-12)21(17(23)19-11)20-14-5-3-4-13(18)10-14/h3-10,20H,1-2H3,(H,19,23)
InChIKey
WYEWEJAOMFBWDR-UHFFFAOYSA-N
Compound name
3-(3-chloroanilino)-4-(4-methoxyphenyl)-5-methyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

345.07025 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07753 178.5
[M+Na]+ 368.05947 189.8
[M-H]- 344.06297 185.7
[M+NH4]+ 363.10407 192.1
[M+K]+ 384.03341 181.1
[M+H-H2O]+ 328.06751 170.6
[M+HCOO]- 390.06845 191.7
[M+CH3COO]- 404.08410 189.6
[M+Na-2H]- 366.04492 177.9
[M]+ 345.06970 182.6
[M]- 345.07080 182.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.