CID 13819722

(3s,5r,8as)-3-phenyl-3,5,6,7,8,8a-hexahydro-2h-oxazolo[3,2-a]pyridine-5-carbonitrile

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

32
Patents

228.12627 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.133546 149.7
[M+Na]+ 251.115488 158.6
[M-H]- 227.118994 154.1
[M+NH4]+ 246.160093 165.7
[M+K]+ 267.089428 152.7
[M+H-H2O]+ 211.123530 135.5
[M+HCOO]- 273.124471 163.8
[M+CH3COO]- 287.140121 160.0
[M+Na-2H]- 249.100936 153.2
[M]+ 228.12572142 141.1
[M]- 228.12681858 141.1
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

patents stripe