CID 503940

Chembl561703

Structural Information

Molecular Formula
C18H16N4
SMILES
CC1=CC(=CC=C1)NN2C=NC(=C2C3=CC=CC(=C3)C#N)C
InChI
InChI=1S/C18H16N4/c1-13-5-3-8-17(9-13)21-22-12-20-14(2)18(22)16-7-4-6-15(10-16)11-19/h3-10,12,21H,1-2H3
InChIKey
SAMGVIHPMABSDN-UHFFFAOYSA-N
Compound name
3-[5-methyl-3-(3-methylanilino)imidazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

288.13748 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14476 171.0
[M+Na]+ 311.12670 181.7
[M-H]- 287.13020 176.1
[M+NH4]+ 306.17130 183.4
[M+K]+ 327.10064 173.8
[M+H-H2O]+ 271.13474 154.2
[M+HCOO]- 333.13568 190.1
[M+CH3COO]- 347.15133 180.6
[M+Na-2H]- 309.11215 173.1
[M]+ 288.13693 165.7
[M]- 288.13803 165.7
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