CID 155293230

Ns00073713

Structural Information

Molecular Formula
C18H16FN3
SMILES
C1C[C@@H]2[C@H](C[C@@H]1N2)C3=CC(=C(N=C3)F)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C18H16FN3/c19-18-16(12-3-1-11(9-20)2-4-12)7-13(10-21-18)15-8-14-5-6-17(15)22-14/h1-4,7,10,14-15,17,22H,5-6,8H2/t14-,15-,17-/m1/s1
InChIKey
HMZQULPVMKITSP-BFYDXBDKSA-N
Compound name
4-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.140076 168.2
[M+Na]+ 316.122018 179.0
[M-H]- 292.125524 170.4
[M+NH4]+ 311.166623 183.3
[M+K]+ 332.095958 168.3
[M+H-H2O]+ 276.130060 152.4
[M+HCOO]- 338.131001 181.1
[M+CH3COO]- 352.146651 177.0
[M+Na-2H]- 314.107466 167.5
[M]+ 293.13225142 159.1
[M]- 293.13334858 159.1
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.