CID 446662

{[7-(difluoro-phosphono-methyl)-naphthalen-2-yl]-difluoro-methyl}-phosphonic acid

Structural Information

Molecular Formula
C12H10F4O6P2
SMILES
C1=CC(=CC2=C1C=CC(=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
InChI
InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
InChIKey
VHKBLEYUHBIBNR-UHFFFAOYSA-N
Compound name
[[7-[difluoro(phosphono)methyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

387.98886 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.99614 186.6
[M+Na]+ 410.97808 193.7
[M-H]- 386.98158 178.9
[M+NH4]+ 406.02268 196.9
[M+K]+ 426.95202 190.5
[M+H-H2O]+ 370.98612 174.1
[M+HCOO]- 432.98706 204.2
[M+CH3COO]- 447.00271 208.9
[M+Na-2H]- 408.96353 190.1
[M]+ 387.98831 181.6
[M]- 387.98941 181.6
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