CID 431492

62591-77-9

Structural Information

Molecular Formula

C₆H₁₃O₅P

SMILES

CC(C)(C)OC(=O)CP(=O)(O)O

InChI

InChI=1S/C6H13O5P/c1-6(2,3)11-5(7)4-12(8,9)10/h4H2,1-3H3,(H2,8,9,10)

InChIKey

KKAWRARRTNILEQ-UHFFFAOYSA-N

Compound name

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 196.05006 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]+	197.05734	143.4
[M+Na]+	219.03928	150.5
[M-H]-	195.04278	140.3
[M+NH4]+	214.08388	162.2
[M+K]+	235.01322	150.8
[M+H-H2O]+	179.04732	137.8
[M+HCOO]-	241.04826	166.8
[M+CH3COO]-	255.06391	177.3
[M+Na-2H]-	217.02473	146.9
[M]+	196.04951	146.6
[M]-	196.05061	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe