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-fluoropyridin-3-yl]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]+ 294.14008 168.2
[M+Na]+ 316.12202 179.0
[M-H]- 292.12552 170.4
[M+NH4]+ 311.16662 183.3
[M+K]+ 332.09596 168.3
[M+H-H2O]+ 276.13006 152.4
[M+HCOO]- 338.13100 181.1
[M+CH3COO]- 352.14665 177.0
[M+Na-2H]- 314.10747 167.5
[M]+ 293.13225 159.1
[M]- 293.13335 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.