CID 10149261

Benzyl (2s,3as,7as)-octahydro-1h-indole-2-carboxylate

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 162.8
[M+Na]+ 282.14645 172.9
[M+NH4]+ 277.19105 171.2
[M+K]+ 298.12039 167.8
[M-H]- 258.14995 165.5
[M+Na-2H]- 280.13190 167.2
[M]+ 259.15668 164.7
[M]- 259.15778 164.7
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