CID 5277484

Chembl192881

Structural Information

Molecular Formula
C12H14O7P2
SMILES
C1=CC=C2C(=C1)C=CC=C2CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C12H14O7P2/c13-12(20(14,15)16,21(17,18)19)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,13H,8H2,(H2,14,15,16)(H2,17,18,19)
InChIKey
BNXBJUGVJRQKSF-UHFFFAOYSA-N
Compound name
(1-hydroxy-2-naphthalen-1-yl-1-phosphonoethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

332.02148 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02876 177.5
[M+Na]+ 355.01070 182.4
[M-H]- 331.01420 173.0
[M+NH4]+ 350.05530 189.1
[M+K]+ 370.98464 180.1
[M+H-H2O]+ 315.01874 168.0
[M+HCOO]- 377.01968 199.7
[M+CH3COO]- 391.03533 196.3
[M+Na-2H]- 352.99615 182.0
[M]+ 332.02093 177.0
[M]- 332.02203 177.0
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