CID 374925

Nsc653510

Structural Information

Molecular Formula
C12H6F9O5P
SMILES
C1=CC=C2C(=C1)C(=O)C(OP(=O)(O2)OCC(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12H6F9O5P/c13-9(14,15)5-24-27(23)25-7-4-2-1-3-6(7)8(22)10(26-27,11(16,17)18)12(19,20)21/h1-4H,5H2
InChIKey
DHHJASLDCULVPB-UHFFFAOYSA-N
Compound name
2-oxo-2-(2,2,2-trifluoroethoxy)-4,4-bis(trifluoromethyl)-1,3,2lambda5-benzodioxaphosphepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.98093 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.98821 168.7
[M+Na]+ 454.97015 178.9
[M-H]- 430.97365 164.8
[M+NH4]+ 450.01475 180.7
[M+K]+ 470.94409 182.2
[M+H-H2O]+ 414.97819 156.8
[M+HCOO]- 476.97913 179.7
[M+CH3COO]- 490.99478 221.1
[M+Na-2H]- 452.95560 175.2
[M]+ 431.98038 160.2
[M]- 431.98148 160.2
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.