CID 3051038

67239-14-9

Structural Information

Molecular Formula
C21H31NO2
SMILES
CCN(CC)CCOC(=O)C(CCC1=CC=CC=C1)C2CCC=C2
InChI
InChI=1S/C21H31NO2/c1-3-22(4-2)16-17-24-21(23)20(19-12-8-9-13-19)15-14-18-10-6-5-7-11-18/h5-8,10-12,19-20H,3-4,9,13-17H2,1-2H3
InChIKey
JIRZGLFMKICALE-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-cyclopent-2-en-1-yl-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.23547 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.242746 186.9
[M+Na]+ 352.224688 188.1
[M-H]- 328.228194 193.0
[M+NH4]+ 347.269293 202.1
[M+K]+ 368.198628 185.7
[M+H-H2O]+ 312.232730 178.0
[M+HCOO]- 374.233671 208.2
[M+CH3COO]- 388.249321 215.6
[M+Na-2H]- 350.210136 184.7
[M]+ 329.23492142 189.0
[M]- 329.23601858 189.0
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.