CID 89404836

2-(4-hydroxybutyl)malonic acid

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

C(CCO)CC(C(=O)O)C(=O)O

InChI

InChI=1S/C7H12O5/c8-4-2-1-3-5(6(9)10)7(11)12/h5,8H,1-4H2,(H,9,10)(H,11,12)

InChIKey

DQUVVEFJBIOKQQ-UHFFFAOYSA-N

Compound name

2-(4-hydroxybutyl)propanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 176.06847 Da
Monoisotopic Mass: -0.1
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]+	177.07575	137.8
[M+Na]+	199.05769	144.2
[M+NH4]+	194.10229	142.1
[M+K]+	215.03163	142.9
[M-H]-	175.06119	133.0
[M+Na-2H]-	197.04314	137.1
[M]+	176.06792	136.6
[M]-	176.06902	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe