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

17
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.