CID 3006104

Chembl287131

Structural Information

Molecular Formula
C20H17N3S
SMILES
CC1=C(N(C(=S)N1)NC2=CC=CC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C20H17N3S/c1-14-19(16-9-3-2-4-10-16)23(20(24)21-14)22-18-13-7-11-15-8-5-6-12-17(15)18/h2-13,22H,1H3,(H,21,24)
InChIKey
DONZOWKWCUROGJ-UHFFFAOYSA-N
Compound name
5-methyl-3-(naphthalen-1-ylamino)-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

331.11432 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12160 176.0
[M+Na]+ 354.10354 187.4
[M-H]- 330.10704 184.2
[M+NH4]+ 349.14814 190.1
[M+K]+ 370.07748 178.1
[M+H-H2O]+ 314.11158 167.5
[M+HCOO]- 376.11252 194.1
[M+CH3COO]- 390.12817 187.4
[M+Na-2H]- 352.08899 179.3
[M]+ 331.11377 177.7
[M]- 331.11487 177.7
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