PubChemLite - Etidronic acid (C2H8O7P2)

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

CID 3305
CID 17572
CID 19629
CID 23894
CID 26938
CID 65296
CID 88790
CID 108931
CID 112245
CID 112246
CID 112247
CID 112249
CID 112253
CID 123827
CID 156591
CID 162503
CID 3059687
CID 6335946
CID 12521030
CID 15764102
CID 23669003
CID 23687324

2D Structure

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]+	206.98181	145.9
[M+Na]+	228.96375	152.3
[M-H]-	204.96725	137.6
[M+NH4]+	224.00835	161.9
[M+K]+	244.93769	152.0
[M+H-H2O]+	188.97179	138.7
[M+HCOO]-	250.97273	170.3
[M+CH3COO]-	264.98838	171.3
[M+Na-2H]-	226.94920	150.2
[M]+	205.97398	145.8
[M]-	205.97508	145.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

206.98181

145.9

[M+Na]+

228.96375

152.3

[M-H]-

204.96725

137.6

[M+NH4]+

224.00835

161.9

[M+K]+

244.93769

152.0

[M+H-H2O]+

188.97179

138.7

[M+HCOO]-

250.97273

170.3

[M+CH3COO]-

264.98838

171.3

[M+Na-2H]-

226.94920

150.2

[M]+

205.97398

145.8

[M]-

205.97508

145.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Etidronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe