CID 119096

40321-98-0

Structural Information

Molecular Formula

C₁₆H₂₀O₅

SMILES

CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

InChIKey

HCWNFKHKKHNSSL-UHFFFAOYSA-N

Compound name

2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 111
References: 29
Patents: 292.13107 Da
Monoisotopic Mass: 2.0
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]+	293.13835	167.7
[M+Na]+	315.12029	176.4
[M+NH4]+	310.16489	172.2
[M+K]+	331.09423	173.0
[M-H]-	291.12379	166.2
[M+Na-2H]-	313.10574	169.8
[M]+	292.13052	168.1
[M]-	292.13162	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe