CID 24808499

[{2-bromo-4-[(2r)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid

Structural Information

Molecular Formula
C22H18BrF2O4P
SMILES
C1=CC=C(C=C1)[C@@H](CC2=CC(=C(C=C2)C(F)(F)P(=O)(O)O)Br)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1
InChIKey
WDTMVBQZDFMOIK-GOSISDBHSA-N
Compound name
[[2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

494.0094 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.01668 219.3
[M+Na]+ 516.99862 226.0
[M-H]- 493.00212 224.3
[M+NH4]+ 512.04322 228.2
[M+K]+ 532.97256 213.5
[M+H-H2O]+ 477.00666 212.9
[M+HCOO]- 539.00760 234.7
[M+CH3COO]- 553.02325 227.9
[M+Na-2H]- 514.98407 217.4
[M]+ 494.00885 234.1
[M]- 494.00995 234.1
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

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