CID 448673

Pentyl trihydrogen diphosphate

Structural Information

Molecular Formula

C₅H₁₄O₇P₂

SMILES

CCCCCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)

InChIKey

VFFCVKZHJFIUBM-UHFFFAOYSA-N

Compound name

pentyl phosphono hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 248.02148 Da
Monoisotopic Mass: -0.9
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]+	249.028756	156.2
[M+Na]+	271.010698	162.2
[M-H]-	247.014204	150.1
[M+NH4]+	266.055303	152.6
[M+K]+	286.984638	162.3
[M+H-H2O]+	231.018740	147.6
[M+HCOO]-	293.019681	184.6
[M+CH3COO]-	307.035331	184.3
[M+Na-2H]-	268.996146	158.9
[M]+	248.02093142	161.9
[M]-	248.02202858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe