CID 10412080

2-{[3,5-bis(trifluoromethyl) phenyl]carbamoyl}-4-chlorophenyl dihydrogen phosphate

Structural Information

Molecular Formula
C15H9ClF6NO5P
SMILES
C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)OP(=O)(O)O
InChI
InChI=1S/C15H9ClF6NO5P/c16-9-1-2-12(28-29(25,26)27)11(6-9)13(24)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6H,(H,23,24)(H2,25,26,27)
InChIKey
WSHXPHFIHYXZKC-UHFFFAOYSA-N
Compound name
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

86
Patents

462.9811 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.98838 191.9
[M+Na]+ 485.97032 201.2
[M-H]- 461.97382 188.4
[M+NH4]+ 481.01492 200.2
[M+K]+ 501.94426 195.8
[M+H-H2O]+ 445.97836 179.0
[M+HCOO]- 507.97930 203.7
[M+CH3COO]- 521.99495 226.1
[M+Na-2H]- 483.95577 191.9
[M]+ 462.98055 188.1
[M]- 462.98165 188.1
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.