CID 454073

2decoco acetic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCCCCCCCCOC(=O)CC(=O)O

InChI

InChI=1S/C13H24O4/c1-2-3-4-5-6-7-8-9-10-17-13(16)11-12(14)15/h2-11H2,1H3,(H,14,15)

InChIKey

NFJLFLMILACWJR-UHFFFAOYSA-N

Compound name

3-decoxy-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 244.16747 Da
Monoisotopic Mass: 4.2
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]+	245.17475	161.3
[M+Na]+	267.15669	165.3
[M-H]-	243.16019	159.0
[M+NH4]+	262.20129	177.9
[M+K]+	283.13063	163.9
[M+H-H2O]+	227.16473	155.4
[M+HCOO]-	289.16567	180.6
[M+CH3COO]-	303.18132	192.7
[M+Na-2H]-	265.14214	161.6
[M]+	244.16692	166.3
[M]-	244.16802	166.3

Literature stripe

literature stripe

Patent stripe

patents stripe