CID 3016012

Ethyl 2-((benzyl)amino)cyclohexene-1-carboxylate

Structural Information

Molecular Formula
C16H21NO2
SMILES
CCOC(=O)C1=C(CCCC1)NCC2=CC=CC=C2
InChI
InChI=1S/C16H21NO2/c1-2-19-16(18)14-10-6-7-11-15(14)17-12-13-8-4-3-5-9-13/h3-5,8-9,17H,2,6-7,10-12H2,1H3
InChIKey
SZJAFTIFKQOVPU-UHFFFAOYSA-N
Compound name
ethyl 2-(benzylamino)cyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.15723 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 161.4
[M+Na]+ 282.146448 165.0
[M-H]- 258.149954 166.9
[M+NH4]+ 277.191053 177.3
[M+K]+ 298.120388 162.0
[M+H-H2O]+ 242.154490 153.3
[M+HCOO]- 304.155431 182.9
[M+CH3COO]- 318.171081 198.1
[M+Na-2H]- 280.131896 164.8
[M]+ 259.15668142 159.4
[M]- 259.15777858 159.4
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.