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

5
Annotation Hits: 112
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	172.2
[M-H]-	291.12379	169.3
[M+NH4]+	310.16489	182.0
[M+K]+	331.09423	170.8
[M+H-H2O]+	275.12833	161.0
[M+HCOO]-	337.12927	186.1
[M+CH3COO]-	351.14492	201.5
[M+Na-2H]-	313.10574	166.3
[M]+	292.13052	171.2
[M]-	292.13162	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe