CID 447537

Ru78783

Structural Information

Molecular Formula

C₇H₁₀O₆P₂

SMILES

C1=CC=C(C=C1)C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)

InChIKey

FRLTXWJJMCIUNT-UHFFFAOYSA-N

Compound name

[phenyl(phosphono)methyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 251.99525 Da
Monoisotopic Mass: -1.8
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]+	253.00253	156.2
[M+Na]+	274.98447	161.6
[M-H]-	250.98797	152.1
[M+NH4]+	270.02907	170.8
[M+K]+	290.95841	160.2
[M+H-H2O]+	234.99251	146.9
[M+HCOO]-	296.99345	182.6
[M+CH3COO]-	311.00910	182.2
[M+Na-2H]-	272.96992	157.8
[M]+	251.99470	155.5
[M]-	251.99580	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe