CID 3067208

2,2,2-trifluoroethyl 4-(1,1-dimethyl-2-((3-phenoxyphenyl)methoxy)ethyl)benzoate

Structural Information

Molecular Formula
C26H25F3O4
SMILES
CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)C(=O)OCC(F)(F)F
InChI
InChI=1S/C26H25F3O4/c1-25(2,21-13-11-20(12-14-21)24(30)32-18-26(27,28)29)17-31-16-19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3
InChIKey
MXDCXUNZEPKNRN-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

458.1705 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17778 211.1
[M+Na]+ 481.15972 216.1
[M-H]- 457.16322 215.9
[M+NH4]+ 476.20432 218.7
[M+K]+ 497.13366 211.2
[M+H-H2O]+ 441.16776 198.1
[M+HCOO]- 503.16870 225.9
[M+CH3COO]- 517.18435 231.5
[M+Na-2H]- 479.14517 212.4
[M]+ 458.16995 212.0
[M]- 458.17105 212.0
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

patents stripe