CID 86763358

Htl14242

Structural Information

Molecular Formula
C16H8ClFN4
SMILES
C1=CC(=NC=C1F)C2=CC(=NC=N2)C3=CC(=CC(=C3)C#N)Cl
InChI
InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
InChIKey
FQAXDSVNYVVQSE-UHFFFAOYSA-N
Compound name
3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

52
Patents

310.04214 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04942 167.6
[M+Na]+ 333.03136 180.3
[M-H]- 309.03486 169.4
[M+NH4]+ 328.07596 176.9
[M+K]+ 349.00530 170.8
[M+H-H2O]+ 293.03940 149.3
[M+HCOO]- 355.04034 178.9
[M+CH3COO]- 369.05599 176.5
[M+Na-2H]- 331.01681 171.9
[M]+ 310.04159 162.7
[M]- 310.04269 162.7
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