CID 3060941

C 2024

Structural Information

Molecular Formula
C20H33NO2
SMILES
CCC(C)C(C1=CC=CC=C1C)C(=O)OCCCN(CC)CC
InChI
InChI=1S/C20H33NO2/c1-6-16(4)19(18-13-10-9-12-17(18)5)20(22)23-15-11-14-21(7-2)8-3/h9-10,12-13,16,19H,6-8,11,14-15H2,1-5H3
InChIKey
NEKPQBPYJZRPBN-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 3-methyl-2-(2-methylphenyl)pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

319.25113 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.25841 184.8
[M+Na]+ 342.24035 187.2
[M-H]- 318.24385 188.3
[M+NH4]+ 337.28495 199.5
[M+K]+ 358.21429 185.9
[M+H-H2O]+ 302.24839 176.8
[M+HCOO]- 364.24933 204.8
[M+CH3COO]- 378.26498 218.9
[M+Na-2H]- 340.22580 182.1
[M]+ 319.25058 189.8
[M]- 319.25168 189.8
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.