CID 3319617

303093-85-8

Structural Information

Molecular Formula
C25H14Cl2F3IO5
SMILES
CCC1=CC2=C(C=C1OC(=O)C3=C(C=C(C=C3)Cl)Cl)OC(=C(C2=O)OC4=CC=C(C=C4)I)C(F)(F)F
InChI
InChI=1S/C25H14Cl2F3IO5/c1-2-12-9-17-20(11-19(12)36-24(33)16-8-3-13(26)10-18(16)27)35-23(25(28,29)30)22(21(17)32)34-15-6-4-14(31)5-7-15/h3-11H,2H2,1H3
InChIKey
PNRWSOYPLLWPSV-UHFFFAOYSA-N
Compound name
[6-ethyl-3-(4-iodophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.9215 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.92878 224.3
[M+Na]+ 670.91072 229.5
[M-H]- 646.91422 224.5
[M+NH4]+ 665.95532 226.8
[M+K]+ 686.88466 229.5
[M+H-H2O]+ 630.91876 209.2
[M+HCOO]- 692.91970 226.2
[M+CH3COO]- 706.93535 249.4
[M+Na-2H]- 668.89617 213.1
[M]+ 647.92095 229.3
[M]- 647.92205 229.3
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.