CID 503939

Chembl565110

Structural Information

Molecular Formula
C17H13ClN4
SMILES
CC1=C(N(C=N1)NC2=CC(=CC=C2)Cl)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C17H13ClN4/c1-12-17(14-5-2-4-13(8-14)10-19)22(11-20-12)21-16-7-3-6-15(18)9-16/h2-9,11,21H,1H3
InChIKey
FJXGCMSOGVGAMN-UHFFFAOYSA-N
Compound name
3-[3-(3-chloroanilino)-5-methylimidazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

308.0829 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.090176 174.7
[M+Na]+ 331.072118 186.6
[M-H]- 307.075624 179.6
[M+NH4]+ 326.116723 187.1
[M+K]+ 347.046058 177.4
[M+H-H2O]+ 291.080160 158.3
[M+HCOO]- 353.081101 189.8
[M+CH3COO]- 367.096751 184.2
[M+Na-2H]- 329.057566 176.7
[M]+ 308.08235142 171.0
[M]- 308.08344858 171.0
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