CID 5277500

Chembl196554

Structural Information

Molecular Formula
C9H14O8P2
SMILES
COC1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H14O8P2/c1-17-8-4-2-3-7(5-8)6-9(10,18(11,12)13)19(14,15)16/h2-5,10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKey
JDCBVDXIFZWTQC-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

312.0164 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.02368 170.7
[M+Na]+ 335.00562 175.6
[M-H]- 311.00912 165.4
[M+NH4]+ 330.05022 182.2
[M+K]+ 350.97956 174.7
[M+H-H2O]+ 295.01366 161.3
[M+HCOO]- 357.01460 194.4
[M+CH3COO]- 371.03025 191.8
[M+Na-2H]- 332.99107 174.0
[M]+ 312.01585 171.9
[M]- 312.01695 171.9
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