CID 3006099

Chembl565057

Structural Information

Molecular Formula
C18H16N4S
SMILES
CC1=CC(=CC=C1)NN2C(=C(NC2=S)C)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C18H16N4S/c1-12-5-3-8-16(9-12)21-22-17(13(2)20-18(22)23)15-7-4-6-14(10-15)11-19/h3-10,21H,1-2H3,(H,20,23)
InChIKey
SDNIPIOQQJRXRM-UHFFFAOYSA-N
Compound name
3-[5-methyl-3-(3-methylanilino)-2-sulfanylidene-1H-imidazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

320.10956 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 182.7
[M+Na]+ 343.09878 194.9
[M-H]- 319.10228 187.9
[M+NH4]+ 338.14338 194.6
[M+K]+ 359.07272 185.9
[M+H-H2O]+ 303.10682 167.4
[M+HCOO]- 365.10776 196.2
[M+CH3COO]- 379.12341 191.7
[M+Na-2H]- 341.08423 181.2
[M]+ 320.10901 177.9
[M]- 320.11011 177.9
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