CID 71694

Pranosal

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC1CCC(N1CCCOC(=O)C2=CC=CC=C2O)C

InChI

InChI=1S/C16H23NO3/c1-12-8-9-13(2)17(12)10-5-11-20-16(19)14-6-3-4-7-15(14)18/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3

InChIKey

TVNKQHWRADJSQD-UHFFFAOYSA-N

Compound name

3-(2,5-dimethylpyrrolidin-1-yl)propyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 142
Patents: 277.1678 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.175076	166.7
[M+Na]+	300.157018	172.5
[M-H]-	276.160524	170.4
[M+NH4]+	295.201623	182.7
[M+K]+	316.130958	169.3
[M+H-H2O]+	260.165060	159.3
[M+HCOO]-	322.166001	185.3
[M+CH3COO]-	336.181651	197.6
[M+Na-2H]-	298.142466	165.5
[M]+	277.16725142	167.1
[M]-	277.16834858	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe