CID 5276522

Chembl127588

Structural Information

Molecular Formula
C9H14O7P2
SMILES
CC1=CC(=CC=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H14O7P2/c1-7-3-2-4-8(5-7)6-9(10,17(11,12)13)18(14,15)16/h2-5,10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKey
ZGHAOPFGBZKCBZ-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-(3-methylphenyl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

296.02148 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02876 169.3
[M+Na]+ 319.01070 174.5
[M-H]- 295.01420 164.0
[M+NH4]+ 314.05530 181.6
[M+K]+ 334.98464 172.8
[M+H-H2O]+ 279.01874 160.2
[M+HCOO]- 341.01968 192.8
[M+CH3COO]- 355.03533 189.4
[M+Na-2H]- 316.99615 172.0
[M]+ 296.02093 169.2
[M]- 296.02203 169.2
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