CID 12471823

42104-58-5

Structural Information

Molecular Formula

C₈H₁₂O₆P₂

SMILES

C1=CC=C(C(=C1)CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C8H12O6P2/c9-15(10,11)5-7-3-1-2-4-8(7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)

InChIKey

ZCVUWZJGYKGTPG-UHFFFAOYSA-N

Compound name

[2-(phosphonomethyl)phenyl]methylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 266.01093 Da
Monoisotopic Mass: -2.1
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]+	267.01821	160.9
[M+Na]+	289.00015	167.1
[M-H]-	265.00365	157.0
[M+NH4]+	284.04475	175.3
[M+K]+	304.97409	165.0
[M+H-H2O]+	249.00819	151.5
[M+HCOO]-	311.00913	187.9
[M+CH3COO]-	325.02478	185.6
[M+Na-2H]-	286.98560	162.6
[M]+	266.01038	161.7
[M]-	266.01148	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe