CID 3305

Etidronic acid

Structural Information

Molecular Formula

C₂H₈O₇P₂

SMILES

CC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

InChIKey

DBVJJBKOTRCVKF-UHFFFAOYSA-N

Compound name

(1-hydroxy-1-phosphonoethyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 3247
References: 133272
Patents: 205.97453 Da
Monoisotopic Mass: -3.7
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]+	206.981806	145.9
[M+Na]+	228.963748	152.3
[M-H]-	204.967254	137.6
[M+NH4]+	224.008353	161.9
[M+K]+	244.937688	152.0
[M+H-H2O]+	188.971790	138.7
[M+HCOO]-	250.972731	170.3
[M+CH3COO]-	264.988381	171.3
[M+Na-2H]-	226.949196	150.2
[M]+	205.97398142	145.8
[M]-	205.97507858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe