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

179
Patents

259.15723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16451 161.9
[M+Na]+ 282.14645 165.2
[M-H]- 258.14995 165.2
[M+NH4]+ 277.19105 178.7
[M+K]+ 298.12039 161.0
[M+H-H2O]+ 242.15449 154.0
[M+HCOO]- 304.15543 177.2
[M+CH3COO]- 318.17108 171.5
[M+Na-2H]- 280.13190 162.8
[M]+ 259.15668 155.9
[M]- 259.15778 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