CID 503945

Chembl289337

Structural Information

Molecular Formula
C17H16ClN3S
SMILES
CC1=C(N(C(=N1)SC)NC2=CC(=CC=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClN3S/c1-12-16(13-7-4-3-5-8-13)21(17(19-12)22-2)20-15-10-6-9-14(18)11-15/h3-11,20H,1-2H3
InChIKey
RFKWMBJEXALQOL-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-4-methyl-2-methylsulfanyl-5-phenylimidazol-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

329.07535 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08263 175.1
[M+Na]+ 352.06457 186.0
[M-H]- 328.06807 183.2
[M+NH4]+ 347.10917 189.9
[M+K]+ 368.03851 178.1
[M+H-H2O]+ 312.07261 166.6
[M+HCOO]- 374.07355 189.5
[M+CH3COO]- 388.08920 186.7
[M+Na-2H]- 350.05002 175.5
[M]+ 329.07480 179.8
[M]- 329.07590 179.8
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.