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

literature stripe

Patent stripe

patents stripe