CID 216866

(+)-nortilidine

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCOC(=O)[C@@]1(CCC=C[C@H]1NC)C2=CC=CC=C2
InChI
InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m1/s1
InChIKey
PDJZPNKVLDWEKI-ZBFHGGJFSA-N
Compound name
ethyl (1S,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

105
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 161.5
[M+Na]+ 282.14645 166.2
[M-H]- 258.14995 167.5
[M+NH4]+ 277.19105 179.6
[M+K]+ 298.12039 163.5
[M+H-H2O]+ 242.15449 154.1
[M+HCOO]- 304.15543 183.0
[M+CH3COO]- 318.17108 197.7
[M+Na-2H]- 280.13190 166.0
[M]+ 259.15668 159.8
[M]- 259.15778 159.8
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