CID 19532

Benzoic acid, 2,6-dimethyl-4-propoxy-, 2-(1-pyrrolidinyl)propyl ester, hydrochloride

Structural Information

Molecular Formula
C19H29NO3
SMILES
CCCOC1=CC(=C(C(=C1)C)C(=O)OCC(C)N2CCCC2)C
InChI
InChI=1S/C19H29NO3/c1-5-10-22-17-11-14(2)18(15(3)12-17)19(21)23-13-16(4)20-8-6-7-9-20/h11-12,16H,5-10,13H2,1-4H3
InChIKey
HWBRSIYEBXLHFB-UHFFFAOYSA-N
Compound name
2-pyrrolidin-1-ylpropyl 2,6-dimethyl-4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.21475 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.222026 179.9
[M+Na]+ 342.203968 184.5
[M-H]- 318.207474 184.5
[M+NH4]+ 337.248573 194.8
[M+K]+ 358.177908 182.0
[M+H-H2O]+ 302.212010 171.8
[M+HCOO]- 364.212951 198.0
[M+CH3COO]- 378.228601 209.9
[M+Na-2H]- 340.189416 176.4
[M]+ 319.21420142 182.7
[M]- 319.21529858 182.7
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.