CID 849421

3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole

Structural Information

Molecular Formula
C12H13FN2O
SMILES
C1CNCCC1C2=NOC3=C2C=CC(=C3)F
InChI
InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2
InChIKey
MRMGJMGHPJZSAE-UHFFFAOYSA-N
Compound name
6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1232
Patents

220.1012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10848 145.6
[M+Na]+ 243.09042 154.1
[M-H]- 219.09392 148.4
[M+NH4]+ 238.13502 162.0
[M+K]+ 259.06436 150.2
[M+H-H2O]+ 203.09846 136.8
[M+HCOO]- 265.09940 162.5
[M+CH3COO]- 279.11505 157.4
[M+Na-2H]- 241.07587 151.0
[M]+ 220.10065 141.6
[M]- 220.10175 141.6
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