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

4
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

patents stripe