CID 3006089

Chembl540495

Structural Information

Molecular Formula
C19H21N3S
SMILES
CC1=CC(=CC=C1)NN2C(=C(NC2=S)C(C)C)C3=CC=CC=C3
InChI
InChI=1S/C19H21N3S/c1-13(2)17-18(15-9-5-4-6-10-15)22(19(23)20-17)21-16-11-7-8-14(3)12-16/h4-13,21H,1-3H3,(H,20,23)
InChIKey
KTAGJGRTZOQBLC-UHFFFAOYSA-N
Compound name
3-(3-methylanilino)-4-phenyl-5-propan-2-yl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

323.14563 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15291 176.4
[M+Na]+ 346.13485 185.2
[M-H]- 322.13835 183.2
[M+NH4]+ 341.17945 189.8
[M+K]+ 362.10879 177.4
[M+H-H2O]+ 306.14289 167.8
[M+HCOO]- 368.14383 192.5
[M+CH3COO]- 382.15948 186.9
[M+Na-2H]- 344.12030 175.0
[M]+ 323.14508 176.8
[M]- 323.14618 176.8
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