CID 3006079

Chembl552493

Structural Information

Molecular Formula
C18H19N3S
SMILES
CC1=C(C=C(C=C1)NN2C(=C(NC2=S)C)C3=CC=CC=C3)C
InChI
InChI=1S/C18H19N3S/c1-12-9-10-16(11-13(12)2)20-21-17(14(3)19-18(21)22)15-7-5-4-6-8-15/h4-11,20H,1-3H3,(H,19,22)
InChIKey
SEMJSLXKJFANGQ-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

309.12997 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 172.4
[M+Na]+ 332.11919 183.0
[M-H]- 308.12269 179.7
[M+NH4]+ 327.16379 186.8
[M+K]+ 348.09313 174.7
[M+H-H2O]+ 292.12723 164.1
[M+HCOO]- 354.12817 189.8
[M+CH3COO]- 368.14382 183.8
[M+Na-2H]- 330.10464 171.7
[M]+ 309.12942 173.4
[M]- 309.13052 173.4
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