CID 10149261

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-/m0/s1
InChIKey
ARGCRCXTJMQKNA-KKUMJFAQSA-N
Compound name
benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
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

No literature data available for this compound.

Patent stripe

patents stripe