CID 10467746

83508-14-9

Structural Information

Molecular Formula
C16H21NO2
SMILES
C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15/h1-3,6-7,13-15,17H,4-5,8-11H2/t13-,14+,15+/m1/s1
InChIKey
ARGCRCXTJMQKNA-ILXRZTDVSA-N
Compound name
benzyl (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

259
Patents

259.15723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 161.9
[M+Na]+ 282.146448 165.2
[M-H]- 258.149954 165.2
[M+NH4]+ 277.191053 178.7
[M+K]+ 298.120388 161.0
[M+H-H2O]+ 242.154490 154.0
[M+HCOO]- 304.155431 177.2
[M+CH3COO]- 318.171081 171.5
[M+Na-2H]- 280.131896 162.8
[M]+ 259.15668142 155.9
[M]- 259.15777858 155.9
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