CID 3067176

Benzene, 1-((2-(4-(1,1-difluoro-2-iodoethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-

Structural Information

Molecular Formula
C25H25F2IO3
SMILES
CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(CI)(F)F
InChI
InChI=1S/C25H25F2IO3/c1-24(2,20-11-13-22(14-12-20)31-25(26,27)17-28)18-29-16-19-7-6-10-23(15-19)30-21-8-4-3-5-9-21/h3-15H,16-18H2,1-2H3
InChIKey
OHDSWHYVRWDADI-UHFFFAOYSA-N
Compound name
1-(1,1-difluoro-2-iodoethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

538.08167 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.08895 218.9
[M+Na]+ 561.07089 216.7
[M-H]- 537.07439 217.0
[M+NH4]+ 556.11549 223.0
[M+K]+ 577.04483 217.4
[M+H-H2O]+ 521.07893 203.0
[M+HCOO]- 583.07987 230.1
[M+CH3COO]- 597.09552 233.5
[M+Na-2H]- 559.05634 209.6
[M]+ 538.08112 217.4
[M]- 538.08222 217.4
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

patents stripe