CID 2319589

6-ethyl-3-(4-iodophenoxy)-4-oxo-2-(trifluoromethyl)-4h-chromen-7-yl pivalate

Structural Information

Molecular Formula
C23H20F3IO5
SMILES
CCC1=CC2=C(C=C1OC(=O)C(C)(C)C)OC(=C(C2=O)OC3=CC=C(C=C3)I)C(F)(F)F
InChI
InChI=1S/C23H20F3IO5/c1-5-12-10-15-17(11-16(12)32-21(29)22(2,3)4)31-20(23(24,25)26)19(18(15)28)30-14-8-6-13(27)7-9-14/h6-11H,5H2,1-4H3
InChIKey
QOHHANNHZFNFBK-UHFFFAOYSA-N
Compound name
[6-ethyl-3-(4-iodophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.03076 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.03804 214.8
[M+Na]+ 583.01998 217.3
[M-H]- 559.02348 212.5
[M+NH4]+ 578.06458 219.3
[M+K]+ 598.99392 220.4
[M+H-H2O]+ 543.02802 200.2
[M+HCOO]- 605.02896 223.3
[M+CH3COO]- 619.04461 238.8
[M+Na-2H]- 581.00543 204.9
[M]+ 560.03021 216.0
[M]- 560.03131 216.0
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.