CID 123772014

Tfpo-cf2-2dodfp

Structural Information

Molecular Formula
C19H15F7O3
SMILES
CCC1COC(OC1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChI
InChI=1S/C19H15F7O3/c1-2-9-7-27-18(28-8-9)10-3-12(20)16(13(21)4-10)19(25,26)29-11-5-14(22)17(24)15(23)6-11/h3-6,9,18H,2,7-8H2,1H3
InChIKey
NIYDBCXSPAWJFP-UHFFFAOYSA-N
Compound name
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

424.09094 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09822 198.5
[M+Na]+ 447.08016 208.7
[M-H]- 423.08366 200.9
[M+NH4]+ 442.12476 206.1
[M+K]+ 463.05410 204.7
[M+H-H2O]+ 407.08820 183.6
[M+HCOO]- 469.08914 207.4
[M+CH3COO]- 483.10479 228.3
[M+Na-2H]- 445.06561 195.8
[M]+ 424.09039 192.0
[M]- 424.09149 192.0
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