CID 137628350

1cooh-2but-a7-och2cooh

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

CCCCC(CC(=O)O)COCC(=O)O

InChI

InChI=1S/C10H18O5/c1-2-3-4-8(5-9(11)12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)

InChIKey

BZWMLZQKBFATEL-UHFFFAOYSA-N

Compound name

3-(carboxymethoxymethyl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.11542 Da
Monoisotopic Mass: 1.4
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]+	219.122696	150.6
[M+Na]+	241.104638	155.0
[M-H]-	217.108144	147.4
[M+NH4]+	236.149243	167.3
[M+K]+	257.078578	154.5
[M+H-H2O]+	201.112680	145.3
[M+HCOO]-	263.113621	168.6
[M+CH3COO]-	277.129271	184.8
[M+Na-2H]-	239.090086	150.8
[M]+	218.11487142	153.4
[M]-	218.11596858	153.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.