CID 6481638

2-phosphonotridecanoic acid

Structural Information

Molecular Formula

C₁₃H₂₇O₅P

SMILES

CCCCCCCCCCCC(C(=O)O)P(=O)(O)O

InChI

InChI=1S/C13H27O5P/c1-2-3-4-5-6-7-8-9-10-11-12(13(14)15)19(16,17)18/h12H,2-11H2,1H3,(H,14,15)(H2,16,17,18)

InChIKey

KWCHGIXAAMDUER-UHFFFAOYSA-N

Compound name

2-phosphonotridecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 294.1596 Da
Monoisotopic Mass: 3.6
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]+	295.16688	177.4
[M+Na]+	317.14882	180.2
[M-H]-	293.15232	171.1
[M+NH4]+	312.19342	191.1
[M+K]+	333.12276	177.9
[M+H-H2O]+	277.15686	169.9
[M+HCOO]-	339.15780	197.4
[M+CH3COO]-	353.17345	197.8
[M+Na-2H]-	315.13427	174.2
[M]+	294.15905	181.2
[M]-	294.16015	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe