CID 129318405

Ethyl (1r,2s)-2-(dimethylamino)-5-oxo-1-phenylcyclohex-3-ene-1-carboxylate

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCOC(=O)[C@]1(CC(=O)C=C[C@@H]1N(C)C)C2=CC=CC=C2
InChI
InChI=1S/C17H21NO3/c1-4-21-16(20)17(13-8-6-5-7-9-13)12-14(19)10-11-15(17)18(2)3/h5-11,15H,4,12H2,1-3H3/t15-,17+/m0/s1
InChIKey
HLVLGEYTTCYNDS-DOTOQJQBSA-N
Compound name
ethyl (1R,2S)-2-(dimethylamino)-5-oxo-1-phenylcyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.15213 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 166.5
[M+Na]+ 310.14135 172.1
[M-H]- 286.14485 174.2
[M+NH4]+ 305.18595 184.3
[M+K]+ 326.11529 170.7
[M+H-H2O]+ 270.14939 159.0
[M+HCOO]- 332.15033 188.6
[M+CH3COO]- 346.16598 206.5
[M+Na-2H]- 308.12680 169.3
[M]+ 287.15158 167.7
[M]- 287.15268 167.7
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

No patent data available for this compound.