CID 512098

Phosphinecarboxylic acid, butoxyhydroxy-, methyl ester, oxide

Structural Information

Molecular Formula

C₆H₁₃O₅P

SMILES

CCCCOP(=O)(C(=O)OC)O

InChI

InChI=1S/C6H13O5P/c1-3-4-5-11-12(8,9)6(7)10-2/h3-5H2,1-2H3,(H,8,9)

InChIKey

LDJCFVZYDHCLPE-UHFFFAOYSA-N

Compound name

butoxy(methoxycarbonyl)phosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 196.05006 Da
Monoisotopic Mass: 0.4
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]+	197.05734	142.3
[M+Na]+	219.03928	149.3
[M-H]-	195.04278	140.2
[M+NH4]+	214.08388	161.7
[M+K]+	235.01322	150.0
[M+H-H2O]+	179.04732	135.7
[M+HCOO]-	241.04826	168.8
[M+CH3COO]-	255.06391	180.2
[M+Na-2H]-	217.02473	145.2
[M]+	196.04951	148.1
[M]-	196.05061	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe