CID 44512434

Ac-262536

Structural Information

Molecular Formula
C18H18N2O
SMILES
C1C[C@H]2CC(C[C@@H]1N2C3=CC=C(C4=CC=CC=C43)C#N)O
InChI
InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2/t13-,14+,15?
InChIKey
ATKWLNSCJYLXPF-YIONKMFJSA-N
Compound name
4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

278.1419 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 167.2
[M+Na]+ 301.13112 177.6
[M-H]- 277.13462 169.9
[M+NH4]+ 296.17572 183.7
[M+K]+ 317.10506 167.0
[M+H-H2O]+ 261.13916 153.6
[M+HCOO]- 323.14010 179.1
[M+CH3COO]- 337.15575 176.2
[M+Na-2H]- 299.11657 169.5
[M]+ 278.14135 158.9
[M]- 278.14245 158.9
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