CID 87462878

2416235-63-5

Structural Information

Molecular Formula

C₆H₁₃O₃P

SMILES

CC(CC(=O)O)P(=O)(C)C

InChI

InChI=1S/C6H13O3P/c1-5(4-6(7)8)10(2,3)9/h5H,4H2,1-3H3,(H,7,8)

InChIKey

OZGBQQYQOGADAH-UHFFFAOYSA-N

Compound name

3-dimethylphosphorylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 164.06023 Da
Monoisotopic Mass: -0.7
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]+	165.06751	137.1
[M+Na]+	187.04945	144.0
[M-H]-	163.05295	135.1
[M+NH4]+	182.09405	157.7
[M+K]+	203.02339	144.1
[M+H-H2O]+	147.05749	131.1
[M+HCOO]-	209.05843	162.1
[M+CH3COO]-	223.07408	177.5
[M+Na-2H]-	185.03490	138.3
[M]+	164.05968	139.4
[M]-	164.06078	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe