CID 405400

53019-19-5

Structural Information

Molecular Formula

C₈H₂₀O₇P₂

SMILES

CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C8H20O7P2/c1-2-3-4-5-6-7-8(9,16(10,11)12)17(13,14)15/h9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)

InChIKey

ITCAYUFDTCVNTE-UHFFFAOYSA-N

Compound name

(1-hydroxy-1-phosphonooctyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 39
Patents: 290.06842 Da
Monoisotopic Mass: -0.6
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]+	291.07570	174.2
[M+Na]+	313.05764	178.1
[M-H]-	289.06114	154.2
[M+NH4]+	308.10224	152.8
[M+K]+	329.03158	176.6
[M+H-H2O]+	273.06568	165.9
[M+HCOO]-	335.06662	173.5
[M+CH3COO]-	349.08227	189.3
[M+Na-2H]-	311.04309	175.7
[M]+	290.06787	176.3
[M]-	290.06897	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe