CID 41958

Butoxyacetic acid

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CCCCOCC(=O)O

InChI

InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey

AJQOASGWDCBKCJ-UHFFFAOYSA-N

Compound name

2-butoxyacetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 65
References: 2177
Patents: 132.07864 Da
Monoisotopic Mass: 0.9
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]+	133.085916	127.3
[M+Na]+	155.067858	134.1
[M-H]-	131.071364	126.2
[M+NH4]+	150.112463	148.6
[M+K]+	171.041798	134.2
[M+H-H2O]+	115.075900	122.8
[M+HCOO]-	177.076841	149.5
[M+CH3COO]-	191.092491	170.3
[M+Na-2H]-	153.053306	132.6
[M]+	132.07809142	129.7
[M]-	132.07918858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe