CID 94586

Trifop-methyl

Structural Information

Molecular Formula
C17H15F3O4
SMILES
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C17H15F3O4/c1-11(16(21)22-2)23-13-7-9-15(10-8-13)24-14-5-3-12(4-6-14)17(18,19)20/h3-11H,1-2H3
InChIKey
MDXGYOOITGBCBW-UHFFFAOYSA-N
Compound name
methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1235
Patents

340.09225 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09953 174.4
[M+Na]+ 363.08147 181.7
[M-H]- 339.08497 177.2
[M+NH4]+ 358.12607 187.6
[M+K]+ 379.05541 179.1
[M+H-H2O]+ 323.08951 163.9
[M+HCOO]- 385.09045 191.9
[M+CH3COO]- 399.10610 209.5
[M+Na-2H]- 361.06692 176.1
[M]+ 340.09170 175.0
[M]- 340.09280 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe