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

literature stripe

Patent stripe

patents stripe