CID 1854

6-(difluoro-phosphono-methyl)-naphthalene-2-carboxylic acid

Structural Information

Molecular Formula
C12H9F2O5P
SMILES
C1=CC2=C(C=CC(=C2)C(F)(F)P(=O)(O)O)C=C1C(=O)O
InChI
InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
InChIKey
NKGNOWNPXBURRW-UHFFFAOYSA-N
Compound name
6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

302.01556 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02284 163.5
[M+Na]+ 325.00478 171.4
[M-H]- 301.00828 160.7
[M+NH4]+ 320.04938 177.8
[M+K]+ 340.97872 168.0
[M+H-H2O]+ 285.01282 154.5
[M+HCOO]- 347.01376 182.3
[M+CH3COO]- 361.02941 195.7
[M+Na-2H]- 322.99023 166.7
[M]+ 302.01501 161.4
[M]- 302.01611 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.