CID 10412080

Aer-271

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

97
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

literature stripe

Patent stripe

patents stripe