CID 13819722

106565-71-3

Structural Information

Molecular Formula
C14H16N2O
SMILES
C1C[C@@H](N2[C@H](C1)OC[C@@H]2C3=CC=CC=C3)C#N
InChI
InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2/t12-,13-,14+/m1/s1
InChIKey
GQHMNZGZXHZLEN-MCIONIFRSA-N
Compound name
(3S,5R,8aS)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

228.12627 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 157.3
[M+Na]+ 251.11549 169.1
[M+NH4]+ 246.16009 163.1
[M+K]+ 267.08943 160.2
[M-H]- 227.11899 154.7
[M+Na-2H]- 249.10094 159.8
[M]+ 228.12572 157.4
[M]- 228.12682 157.4
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

patents stripe