CID 119058013

Btg-1640

Structural Information

Molecular Formula
C15H19NO2
SMILES
CN1[C@H]([C@@H]2[C@H](O1)CCCC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C15H19NO2/c1-16-12(10-11-6-3-2-4-7-11)15-13(17)8-5-9-14(15)18-16/h2-4,6-7,12,14-15H,5,8-10H2,1H3/t12-,14+,15-/m0/s1
InChIKey
ALQXIMVNPRVWQA-CFVMTHIKSA-N
Compound name
(3S,3aR,7aR)-3-benzyl-2-methyl-3,3a,5,6,7,7a-hexahydro-1,2-benzoxazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

245.14159 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 156.5
[M+Na]+ 268.13081 163.0
[M-H]- 244.13431 162.7
[M+NH4]+ 263.17541 174.0
[M+K]+ 284.10475 160.3
[M+H-H2O]+ 228.13885 149.1
[M+HCOO]- 290.13979 173.7
[M+CH3COO]- 304.15544 168.2
[M+Na-2H]- 266.11626 158.8
[M]+ 245.14104 154.1
[M]- 245.14214 154.1
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

No patent data available for this compound.