CID 10856960

158252-09-6

Structural Information

Molecular Formula
C13H18N2O
SMILES
C1CO[C@@H]2CNC[C@@H]2N1CC3=CC=CC=C3
InChI
InChI=1S/C13H18N2O/c1-2-4-11(5-3-1)10-15-6-7-16-13-9-14-8-12(13)15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1
InChIKey
GXVSLYAKJGKRCK-QWHCGFSZSA-N
Compound name
(4aS,7aR)-4-benzyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

218.1419 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.149176 149.7
[M+Na]+ 241.131118 154.6
[M-H]- 217.134624 152.5
[M+NH4]+ 236.175723 165.7
[M+K]+ 257.105058 151.4
[M+H-H2O]+ 201.139160 141.3
[M+HCOO]- 263.140101 164.4
[M+CH3COO]- 277.155751 160.1
[M+Na-2H]- 239.116566 153.8
[M]+ 218.14135142 143.7
[M]- 218.14244858 143.7
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