CID 4120386

303093-84-7

Structural Information

Molecular Formula
C25H15BrF3IO5
SMILES
CCC1=CC2=C(C=C1OC(=O)C3=CC=C(C=C3)Br)OC(=C(C2=O)OC4=CC=C(C=C4)I)C(F)(F)F
InChI
InChI=1S/C25H15BrF3IO5/c1-2-13-11-18-20(12-19(13)35-24(32)14-3-5-15(26)6-4-14)34-23(25(27,28)29)22(21(18)31)33-17-9-7-16(30)8-10-17/h3-12H,2H2,1H3
InChIKey
UCHKXSWJHPLJKW-UHFFFAOYSA-N
Compound name
[6-ethyl-3-(4-iodophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.91 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.91728 234.4
[M+Na]+ 680.89922 239.0
[M-H]- 656.90272 236.7
[M+NH4]+ 675.94382 238.3
[M+K]+ 696.87316 234.2
[M+H-H2O]+ 640.90726 224.1
[M+HCOO]- 702.90820 242.4
[M+CH3COO]- 716.92385 247.2
[M+Na-2H]- 678.88467 224.3
[M]+ 657.90945 251.2
[M]- 657.91055 251.2
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.