CID 5277483

Chembl102478

Structural Information

Molecular Formula
C8H11IO7P2
SMILES
C1=CC(=CC(=C1)I)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H11IO7P2/c9-7-3-1-2-6(4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H2,11,12,13)(H2,14,15,16)
InChIKey
IYXOXDLIHUIITK-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-(3-iodophenyl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

407.90247 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.90975 191.7
[M+Na]+ 430.89169 189.9
[M-H]- 406.89519 180.0
[M+NH4]+ 425.93629 199.0
[M+K]+ 446.86563 193.8
[M+H-H2O]+ 390.89973 178.7
[M+HCOO]- 452.90067 209.6
[M+CH3COO]- 466.91632 197.3
[M+Na-2H]- 428.87714 181.4
[M]+ 407.90192 188.3
[M]- 407.90302 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe