CID 446665

[(4-{4-[4-(difluoro-phosphono-methyl)-phenyl]-butyl}-phenyl)-difluoro-methyl]-phosphonic acid

Structural Information

Molecular Formula
C18H20F4O6P2
SMILES
C1=CC(=CC=C1CCCCC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
InChI
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
InChIKey
SRHSAABKYJDBDV-UHFFFAOYSA-N
Compound name
[[4-[4-[4-[difluoro(phosphono)methyl]phenyl]butyl]phenyl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

470.06714 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07442 211.4
[M+Na]+ 493.05636 215.6
[M-H]- 469.05986 205.1
[M+NH4]+ 488.10096 217.0
[M+K]+ 509.03030 211.5
[M+H-H2O]+ 453.06440 196.7
[M+HCOO]- 515.06534 228.5
[M+CH3COO]- 529.08099 224.6
[M+Na-2H]- 491.04181 211.2
[M]+ 470.06659 206.8
[M]- 470.06769 206.8
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