CID 3354

Flavoxate

Structural Information

Molecular Formula

C₂₄H₂₅NO₄

SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

InChIKey

SPIUTQOUKAMGCX-UHFFFAOYSA-N

Compound name

2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 160
References: 9359
Patents: 391.17834 Da
Monoisotopic Mass: 4.3
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]+	392.185616	195.3
[M+Na]+	414.167558	200.5
[M-H]-	390.171064	204.0
[M+NH4]+	409.212163	203.9
[M+K]+	430.141498	196.6
[M+H-H2O]+	374.175600	183.7
[M+HCOO]-	436.176541	210.4
[M+CH3COO]-	450.192191	203.8
[M+Na-2H]-	412.153006	196.8
[M]+	391.17779142	195.3
[M]-	391.17888858	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe